(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H26Cl2N6 — CID 2066258

IUPAC(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C33H26Cl2N6/c1-19-13-15-23(17-20(19)2)36-31-33-38-32-29(21(3)39-41(32)24-9-5-4-6-10-24)30(22-14-16-25(34)26(35)18-22)40(33)28-12-8-7-11-27(28)37-31/h4-18,30H,1-3H3,(H,36,37)/t30-/m1/s1
InChIKeyJZZCHDWDDOCNSN-SSEXGKCCSA-N
MW577.52 g/mol
LogP8.90
Rot. Bonds3

About (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 2066258) has the molecular formula C33H26Cl2N6 and a molecular weight of 577.52 g/mol. Its IUPAC name is (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID2066258
Molecular FormulaC33H26Cl2N6
Molecular Weight577.52 g/mol
Exact Mass576.16
IUPAC Name(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C33H26Cl2N6/c1-19-13-15-23(17-20(19)2)36-31-33-38-32-29(21(3)39-41(32)24-9-5-4-6-10-24)30(22-14-16-25(34)26(35)18-22)40(33)28-12-8-7-11-27(28)37-31/h4-18,30H,1-3H3,(H,36,37)/t30-/m1/s1
InChIKeyJZZCHDWDDOCNSN-SSEXGKCCSA-N
XLogP8.90
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 2066258) is (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is JZZCHDWDDOCNSN-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H26Cl2N6/c1-19-13-15-23(17-20(19)2)36-31-33-38-32-29(21(3)39-41(32)24-9-5-4-6-10-24)30(22-14-16-25(34)26(35)18-22)40(33)28-12-8-7-11-27(28)37-31/h4-18,30H,1-3H3,(H,36,37)/t30-/m1/s1.
What are the key properties of (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
(17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 577.52 g/mol, XLogP of 8.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 2066258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).