10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

C42H37Cl2N7O — CID 71155604

IUPAC10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESN#Cc1ccc(N2CCN(C3CCCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)c1
InChIInChI=1S/C42H37Cl2N7O/c43-29-14-12-28(13-15-29)40-32-22-30(44)23-34-36(32)37(41-38(46-25-51(40)41)27-7-3-1-4-8-27)39(47-34)42(52)48-33-21-26(24-45)11-16-35(33)50-19-17-49(18-20-50)31-9-5-2-6-10-31/h1,3-4,7-8,11-16,21-23,25,31,40,47H,2,5-6,9-10,17-20H2,(H,48,52)
InChIKeyXBMKCRCUMOFFNZ-UHFFFAOYSA-N
MW726.71 g/mol
LogP9.53
Rot. Bonds6

About 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (PubChem CID 71155604) has the molecular formula C42H37Cl2N7O and a molecular weight of 726.71 g/mol. Its IUPAC name is 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.

Molecular Properties

Compound Name10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
PubChem CID71155604
Molecular FormulaC42H37Cl2N7O
Molecular Weight726.71 g/mol
Exact Mass725.24
IUPAC Name10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESN#Cc1ccc(N2CCN(C3CCCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)c1
InChIInChI=1S/C42H37Cl2N7O/c43-29-14-12-28(13-15-29)40-32-22-30(44)23-34-36(32)37(41-38(46-25-51(40)41)27-7-3-1-4-8-27)39(47-34)42(52)48-33-21-26(24-45)11-16-35(33)50-19-17-49(18-20-50)31-9-5-2-6-10-31/h1,3-4,7-8,11-16,21-23,25,31,40,47H,2,5-6,9-10,17-20H2,(H,48,52)
InChIKeyXBMKCRCUMOFFNZ-UHFFFAOYSA-N
XLogP9.53
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The IUPAC name of 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (CID 71155604) is 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.
What is the SMILES notation for 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The canonical SMILES for 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is N#Cc1ccc(N2CCN(C3CCCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)c1.
What is the InChIKey of 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The InChIKey is XBMKCRCUMOFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37Cl2N7O/c43-29-14-12-28(13-15-29)40-32-22-30(44)23-34-36(32)37(41-38(46-25-51(40)41)27-7-3-1-4-8-27)39(47-34)42(52)48-33-21-26(24-45)11-16-35(33)50-19-17-49(18-20-50)31-9-5-2-6-10-31/h1,3-4,7-8,11-16,21-23,25,31,40,47H,2,5-6,9-10,17-20H2,(H,48,52).
What are the key properties of 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide has a molecular weight of 726.71 g/mol, XLogP of 9.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-7-(4-chlorophenyl)-N-[5-cyano-2-(4-cyclohexylpiperazin-1-yl)phenyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is sourced from PubChem (CID 71155604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).