(7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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

C42H40Cl2N6O2 — CID 71155762

IUPAC(7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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
SMILESO=C(Nc1cc(CO)ccc1N1CCN(C2CCCCC2)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1[C@@H]3c1ccc(Cl)cc1
InChIInChI=1S/C42H40Cl2N6O2/c43-29-14-12-28(13-15-29)40-32-22-30(44)23-34-36(32)37(41-38(45-25-50(40)41)27-7-3-1-4-8-27)39(46-34)42(52)47-33-21-26(24-51)11-16-35(33)49-19-17-48(18-20-49)31-9-5-2-6-10-31/h1,3-4,7-8,11-16,21-23,25,31,40,46,51H,2,5-6,9-10,17-20,24H2,(H,47,52)/t40-/m1/s1
InChIKeyOTEUPHCKFCIQDF-RRHRGVEJSA-N
MW731.73 g/mol
LogP9.16
Rot. Bonds7

About (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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

(7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 71155762) has the molecular formula C42H40Cl2N6O2 and a molecular weight of 731.73 g/mol. Its IUPAC name is (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 Name(7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 CID71155762
Molecular FormulaC42H40Cl2N6O2
Molecular Weight731.73 g/mol
Exact Mass730.26
IUPAC Name(7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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
SMILESO=C(Nc1cc(CO)ccc1N1CCN(C2CCCCC2)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1[C@@H]3c1ccc(Cl)cc1
InChIInChI=1S/C42H40Cl2N6O2/c43-29-14-12-28(13-15-29)40-32-22-30(44)23-34-36(32)37(41-38(45-25-50(40)41)27-7-3-1-4-8-27)39(46-34)42(52)47-33-21-26(24-51)11-16-35(33)49-19-17-48(18-20-49)31-9-5-2-6-10-31/h1,3-4,7-8,11-16,21-23,25,31,40,46,51H,2,5-6,9-10,17-20,24H2,(H,47,52)/t40-/m1/s1
InChIKeyOTEUPHCKFCIQDF-RRHRGVEJSA-N
XLogP9.16
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.73
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 71155762) is (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 O=C(Nc1cc(CO)ccc1N1CCN(C2CCCCC2)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1[C@@H]3c1ccc(Cl)cc1.
What is the InChIKey of (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 OTEUPHCKFCIQDF-RRHRGVEJSA-N. The full InChI is InChI=1S/C42H40Cl2N6O2/c43-29-14-12-28(13-15-29)40-32-22-30(44)23-34-36(32)37(41-38(45-25-50(40)41)27-7-3-1-4-8-27)39(46-34)42(52)47-33-21-26(24-51)11-16-35(33)49-19-17-48(18-20-49)31-9-5-2-6-10-31/h1,3-4,7-8,11-16,21-23,25,31,40,46,51H,2,5-6,9-10,17-20,24H2,(H,47,52)/t40-/m1/s1.
What are the key properties of (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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?
(7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 731.73 g/mol, XLogP of 9.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-5-(hydroxymethyl)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 71155762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).