12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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

C46H44Cl2N6O — CID 123958672

IUPAC12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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
SMILESC=C(C)C=CC(=CC)N1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2)CC1
InChIInChI=1S/C46H44Cl2N6O/c1-5-35(20-15-29(2)3)52-23-25-53(26-24-52)45-37(14-9-21-49-45)51-46(55)42-41-40-36(27-34(48)28-38(40)50-42)43(32-16-18-33(47)19-17-32)54-22-10-11-30(4)39(44(41)54)31-12-7-6-8-13-31/h5-10,12-22,27-28,30,43,50H,2,11,23-26H2,1,3-4H3,(H,51,55)
InChIKeyMLKNHECKWKZBMH-UHFFFAOYSA-N
MW767.81 g/mol
LogP11.11
Rot. Bonds8

About 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 123958672) has the molecular formula C46H44Cl2N6O and a molecular weight of 767.81 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 CID123958672
Molecular FormulaC46H44Cl2N6O
Molecular Weight767.81 g/mol
Exact Mass766.30
IUPAC Name12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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
SMILESC=C(C)C=CC(=CC)N1CCN(c2ncccc2NC(=O)c2[nH]c3cc(Cl)cc4c3c2C2=C(c3ccccc3)C(C)CC=CN2C4c2ccc(Cl)cc2)CC1
InChIInChI=1S/C46H44Cl2N6O/c1-5-35(20-15-29(2)3)52-23-25-53(26-24-52)45-37(14-9-21-49-45)51-46(55)42-41-40-36(27-34(48)28-38(40)50-42)43(32-16-18-33(47)19-17-32)54-22-10-11-30(4)39(44(41)54)31-12-7-6-8-13-31/h5-10,12-22,27-28,30,43,50H,2,11,23-26H2,1,3-4H3,(H,51,55)
InChIKeyMLKNHECKWKZBMH-UHFFFAOYSA-N
XLogP11.11
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 123958672) is 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 C=C(C)C=CC(=CC)N1CCN(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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 MLKNHECKWKZBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44Cl2N6O/c1-5-35(20-15-29(2)3)52-23-25-53(26-24-52)45-37(14-9-21-49-45)51-46(55)42-41-40-36(27-34(48)28-38(40)50-42)43(32-16-18-33(47)19-17-32)54-22-10-11-30(4)39(44(41)54)31-12-7-6-8-13-31/h5-10,12-22,27-28,30,43,50H,2,11,23-26H2,1,3-4H3,(H,51,55).
What are the key properties of 12-chloro-9-(4-chlorophenyl)-4-methyl-N-[2-[4-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 767.81 g/mol, XLogP of 11.11, 8 rotatable bonds, 2 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-(6-methylhepta-2,4,6-trien-3-yl)piperazin-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 123958672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).