12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

C40H38Cl2N6O — CID 123613751

IUPAC12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILESCNC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H38Cl2N6O/c1-24-8-7-19-48-37(26-12-14-27(41)15-13-26)30-22-28(42)23-32-34(30)35(38(48)33(24)25-9-4-3-5-10-25)36(45-32)40(49)46-31-11-6-18-44-39(31)47-20-16-29(43-2)17-21-47/h3-7,9-15,18-19,22-24,29,37,43,45H,8,16-17,20-21H2,1-2H3,(H,46,49)
InChIKeyUFLFGWBDOFWBHL-UHFFFAOYSA-N
MW689.69 g/mol
LogP9.14
Rot. Bonds6

About 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (PubChem CID 123613751) has the molecular formula C40H38Cl2N6O and a molecular weight of 689.69 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide.

Molecular Properties

Compound Name12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
PubChem CID123613751
Molecular FormulaC40H38Cl2N6O
Molecular Weight689.69 g/mol
Exact Mass688.25
IUPAC Name12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILESCNC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2)CC1
InChIInChI=1S/C40H38Cl2N6O/c1-24-8-7-19-48-37(26-12-14-27(41)15-13-26)30-22-28(42)23-32-34(30)35(38(48)33(24)25-9-4-3-5-10-25)36(45-32)40(49)46-31-11-6-18-44-39(31)47-20-16-29(43-2)17-21-47/h3-7,9-15,18-19,22-24,29,37,43,45H,8,16-17,20-21H2,1-2H3,(H,46,49)
InChIKeyUFLFGWBDOFWBHL-UHFFFAOYSA-N
XLogP9.14
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The IUPAC name of 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (CID 123613751) is 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide.
What is the SMILES notation for 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The canonical SMILES for 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide is CNC1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2)CC1.
What is the InChIKey of 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The InChIKey is UFLFGWBDOFWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Cl2N6O/c1-24-8-7-19-48-37(26-12-14-27(41)15-13-26)30-22-28(42)23-32-34(30)35(38(48)33(24)25-9-4-3-5-10-25)36(45-32)40(49)46-31-11-6-18-44-39(31)47-20-16-29(43-2)17-21-47/h3-7,9-15,18-19,22-24,29,37,43,45H,8,16-17,20-21H2,1-2H3,(H,46,49).
What are the key properties of 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide has a molecular weight of 689.69 g/mol, XLogP of 9.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-3-pyridinyl]-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide is sourced from PubChem (CID 123613751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).