Structural Complex
Chemical ID: A1DLL
IUPAC Name: 7-{[(1S)-1-{4-[(1S)-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2nc(NCc3ccc([C@H](CC4CC4)N4CCNCC4)cc3)ncc2CO1
InChI: InChI=1S/C22H28N6O2/c29-22-27-20-18(14-30-22)13-25-21(26-20)24-12-16-3-5-17(6-4-16)19(11-15-1-2-15)28-9-7-23-8-10-28/h3-6,13,15,19,23H,1-2,7-12,14H2,(H2,24,25,26,27,29)/t19-/m0/s1
InChI Key: SWXKDYNRWNMTHB-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C28 H38 N6 O3
Molecular weight: 506.640
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 12
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 7-{[(1S)-1-{4-[(1S)-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one
OpenEye OEToolkits 3.1.0.0 7-[[(1~{S})-1-[4-[(1~{S})-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4~{H}-pyrimido[4,5-d][1,3]oxazin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCC(=O)N1CCN(CC1)C(CC1CC1)c1ccc(cc1)C(C)Nc1ncc2COC(=O)N(CC)c2n1
InChI InChI 1.06 InChI=1S/C28H38N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h8-11,17,19-20,24H,4-7,12-16,18H2,1-3H3,(H,29,30,31)/t19-,24-/m0/s1
InChIKey InChI 1.06 MKFDNMBZIUIMFA-CYFREDJKSA-N
SMILES_CANONICAL CACTVS 3.385 CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC4CC4)N5CCN(CC5)C(=O)CC)nc12
SMILES CACTVS 3.385 CCN1C(=O)OCc2cnc(N[CH](C)c3ccc(cc3)[CH](CC4CC4)N5CCN(CC5)C(=O)CC)nc12
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN(CC1)[C@@H](CC2CC2)c3ccc(cc3)[C@H](C)Nc4ncc5c(n4)N(C(=O)OC5)CC
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCN(CC1)C(CC2CC2)c3ccc(cc3)C(C)Nc4ncc5c(n4)N(C(=O)OC5)CC
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