2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C144H85N13S — CID 157251358

IUPAC2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc(-c2ccc3nnc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3c2)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)nc3cccnc23)cc1.c1ccc(-c2nc(-c3cccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)c3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccc(-c4cccc(-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)c4)cc3c3ccncc32)cc1
InChIInChI=1S/C41H25N3.C40H23N3S.C32H19N3.C31H18N4/c1-2-11-30(12-3-1)43-39-18-17-28(22-34(39)33-19-20-42-25-40(33)43)26-9-8-10-27(21-26)29-23-35-31-13-4-6-15-37(31)44-38-16-7-5-14-32(38)36(24-29)41(35)44;1-2-11-24(12-3-1)36-39-37(30-17-6-9-20-35(30)44-39)42-40(41-36)26-14-10-13-25(21-26)27-22-31-28-15-4-7-18-33(28)43-34-19-8-5-16-29(34)32(23-27)38(31)43;1-2-8-20(9-3-1)21-14-15-28-22(16-21)19-29(34-33-28)23-17-26-24-10-4-6-12-30(24)35-31-13-7-5-11-25(31)27(18-23)32(26)35;1-2-9-19(10-3-1)28-29-25(13-8-16-32-29)33-31(34-28)20-17-23-21-11-4-6-14-26(21)35-27-15-7-5-12-22(27)24(18-20)30(23)35/h1-25H;1-23H;1-19H;1-18H
InChIKeyAWJOHVLKIZQBQF-UHFFFAOYSA-N
MW2029.42 g/mol
LogP37.28
Rot. Bonds10

About 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 157251358) has the molecular formula C144H85N13S and a molecular weight of 2029.42 g/mol. Its IUPAC name is 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID157251358
Molecular FormulaC144H85N13S
Molecular Weight2029.42 g/mol
Exact Mass2027.68
IUPAC Name2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc(-c2ccc3nnc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3c2)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)nc3cccnc23)cc1.c1ccc(-c2nc(-c3cccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)c3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccc(-c4cccc(-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)c4)cc3c3ccncc32)cc1
InChIInChI=1S/C41H25N3.C40H23N3S.C32H19N3.C31H18N4/c1-2-11-30(12-3-1)43-39-18-17-28(22-34(39)33-19-20-42-25-40(33)43)26-9-8-10-27(21-26)29-23-35-31-13-4-6-15-37(31)44-38-16-7-5-14-32(38)36(24-29)41(35)44;1-2-11-24(12-3-1)36-39-37(30-17-6-9-20-35(30)44-39)42-40(41-36)26-14-10-13-25(21-26)27-22-31-28-15-4-7-18-33(28)43-34-19-8-5-16-29(34)32(23-27)38(31)43;1-2-8-20(9-3-1)21-14-15-28-22(16-21)19-29(34-33-28)23-17-26-24-10-4-6-12-30(24)35-31-13-7-5-11-25(31)27(18-23)32(26)35;1-2-9-19(10-3-1)28-29-25(13-8-16-32-29)33-31(34-28)20-17-23-21-11-4-6-14-26(21)35-27-15-7-5-12-22(27)24(18-20)30(23)35/h1-25H;1-23H;1-19H;1-18H
InChIKeyAWJOHVLKIZQBQF-UHFFFAOYSA-N
XLogP37.28
TPSA125.69 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.42
LogP ≤ 537.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 157251358) is 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is c1ccc(-c2ccc3nnc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3c2)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)nc3cccnc23)cc1.c1ccc(-c2nc(-c3cccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)c3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccc(-c4cccc(-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)c4)cc3c3ccncc32)cc1.
What is the InChIKey of 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is AWJOHVLKIZQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3.C40H23N3S.C32H19N3.C31H18N4/c1-2-11-30(12-3-1)43-39-18-17-28(22-34(39)33-19-20-42-25-40(33)43)26-9-8-10-27(21-26)29-23-35-31-13-4-6-15-37(31)44-38-16-7-5-14-32(38)36(24-29)41(35)44;1-2-11-24(12-3-1)36-39-37(30-17-6-9-20-35(30)44-39)42-40(41-36)26-14-10-13-25(21-26)27-22-31-28-15-4-7-18-33(28)43-34-19-8-5-16-29(34)32(23-27)38(31)43;1-2-8-20(9-3-1)21-14-15-28-22(16-21)19-29(34-33-28)23-17-26-24-10-4-6-12-30(24)35-31-13-7-5-11-25(31)27(18-23)32(26)35;1-2-9-19(10-3-1)28-29-25(13-8-16-32-29)33-31(34-28)20-17-23-21-11-4-6-14-26(21)35-27-15-7-5-12-22(27)24(18-20)30(23)35/h1-25H;1-23H;1-19H;1-18H.
What are the key properties of 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 2029.42 g/mol, XLogP of 37.28, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-(6-phenylcinnolin-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[3-(9-phenylpyrido[3,4-b]indol-6-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 157251358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).