ISDA: 9R56

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDC

IUPAC Name: MIPS-54861

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]n2c3nc(ncc13)Nc1ccc(N3CCNCC3)c(c1)COCc1cc(C3CCC3)nc-2c1

InChI: InChI=1S/C26H28N8O2/c35-25-20-13-28-26-29-19-4-5-22(33-8-6-27-7-9-33)18(12-19)15-36-14-16-10-21(17-2-1-3-17)30-23(11-16)34(32-25)24(20)31-26/h4-5,10-13,17,27H,1-3,6-9,14-15H2,(H,32,35)(H,28,29,31)

InChI Key: WZERBTGCXABTID-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H34 N8 O3

Molecular weight: 554.643

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H34N8O3/c1-3-9-37-28(39)23-17-31-29-32-22-5-6-24(36-12-10-35(2)11-13-36)21(16-22)19-41-18-20-14-25(30(40)7-4-8-30)33-26(15-20)38(37)27(23)34-29/h3,5-6,14-17,40H,1,4,7-13,18-19H2,2H3,(H,31,32,34)
InChIKey	InChI	1.06	OWMUICLZZALLJL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C7(O)CCC7)c5n4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C7(O)CCC7)c5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2ccc3cc2COCc4cc(nc(c4)N5c6c(cnc(n6)N3)C(=O)N5CC=C)C7(CCC7)O
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2ccc3cc2COCc4cc(nc(c4)N5c6c(cnc(n6)N3)C(=O)N5CC=C)C7(CCC7)O

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