Structural Complex
Chemical ID: A1JLV
IUPAC Name: 2-[6-azanyl-5-[(1~{S},5~{R})-8-[2-[(~{E})-3-(azepan-1-yl)prop-1-enyl]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(=C/c1cc(N2[C@@H]3CC[C@H]2CN(c2cnnc(-c4ccccc4)c2)C3)ccn1)\CN1CCCCCC1
InChI: InChI=1S/C30H36N6/c1-2-7-17-34(16-6-1)18-8-11-25-19-26(14-15-31-25)36-27-12-13-28(36)23-35(22-27)29-20-30(33-32-21-29)24-9-4-3-5-10-24/h3-5,8-11,14-15,19-21,27-28H,1-2,6-7,12-13,16-18,22-23H2/b11-8+/t27-,28+
InChI Key: JBUTVSZVXBWAKZ-LWQFKACLSA-N
Physiochemical Descriptor:
Formula: C30 H37 N7 O
Molecular weight: 511.661
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[6-azanyl-5-[(1~{S},5~{R})-8-[2-[(~{E})-3-(azepan-1-yl)prop-1-enyl]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H37N7O/c31-30-28(19-27(33-34-30)26-9-3-4-10-29(26)38)36-20-24-11-12-25(21-36)37(24)23-13-14-32-22(18-23)8-7-17-35-15-5-1-2-6-16-35/h3-4,7-10,13-14,18-19,24-25,38H,1-2,5-6,11-12,15-17,20-21H2,(H2,31,34)/b8-7+/t24-,25+
InChIKey InChI 1.06 SKFNVEPOSDRTJK-FDLQWACYSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1nnc(cc1N2C[C@@H]3CC[C@H](C2)N3c4ccnc(\C=C\CN5CCCCCC5)c4)c6ccccc6O
SMILES CACTVS 3.385 Nc1nnc(cc1N2C[CH]3CC[CH](C2)N3c4ccnc(C=CCN5CCCCCC5)c4)c6ccccc6O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2cc(c(nn2)N)N3C[C@H]4CC[C@@H](C3)N4c5ccnc(c5)/C=C/CN6CCCCCC6)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ccnc(c5)C=CCN6CCCCCC6)O
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