10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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

C40H37Cl2N7O — CID 71155513

IUPAC10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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(Nc1cccnc1N1CCN(C2CCCCC2)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1C3c1ccc(Cl)cc1
InChIInChI=1S/C40H37Cl2N7O/c41-27-15-13-26(14-16-27)37-30-22-28(42)23-32-33(30)34(38-35(44-24-49(37)38)25-8-3-1-4-9-25)36(45-32)40(50)46-31-12-7-17-43-39(31)48-20-18-47(19-21-48)29-10-5-2-6-11-29/h1,3-4,7-9,12-17,22-24,29,37,45H,2,5-6,10-11,18-21H2,(H,46,50)
InChIKeyGPHTVVYJKCQSBI-UHFFFAOYSA-N
MW702.69 g/mol
LogP9.06
Rot. Bonds6

About 10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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 71155513) has the molecular formula C40H37Cl2N7O and a molecular weight of 702.69 g/mol. Its IUPAC name is 10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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 CID71155513
Molecular FormulaC40H37Cl2N7O
Molecular Weight702.69 g/mol
Exact Mass701.24
IUPAC Name10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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(Nc1cccnc1N1CCN(C2CCCCC2)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1C3c1ccc(Cl)cc1
InChIInChI=1S/C40H37Cl2N7O/c41-27-15-13-26(14-16-27)37-30-22-28(42)23-32-33(30)34(38-35(44-24-49(37)38)25-8-3-1-4-9-25)36(45-32)40(50)46-31-12-7-17-43-39(31)48-20-18-47(19-21-48)29-10-5-2-6-11-29/h1,3-4,7-9,12-17,22-24,29,37,45H,2,5-6,10-11,18-21H2,(H,46,50)
InChIKeyGPHTVVYJKCQSBI-UHFFFAOYSA-N
XLogP9.06
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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 71155513) is 10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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(Nc1cccnc1N1CCN(C2CCCCC2)CC1)c1[nH]c2cc(Cl)cc3c2c1-c1c(-c2ccccc2)ncn1C3c1ccc(Cl)cc1.
What is the InChIKey of 10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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 GPHTVVYJKCQSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2N7O/c41-27-15-13-26(14-16-27)37-30-22-28(42)23-32-33(30)34(38-35(44-24-49(37)38)25-8-3-1-4-9-25)36(45-32)40(50)46-31-12-7-17-43-39(31)48-20-18-47(19-21-48)29-10-5-2-6-11-29/h1,3-4,7-9,12-17,22-24,29,37,45H,2,5-6,10-11,18-21H2,(H,46,50).
What are the key properties of 10-chloro-7-(4-chlorophenyl)-N-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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 702.69 g/mol, XLogP of 9.06, 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-[2-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]-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 71155513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).