12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

C44H39Cl2N7O2 — CID 123193231

IUPAC12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILESCC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)Nc3cc(C#N)ccc3N3CCC(N4CCNC4=O)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
InChIInChI=1S/C44H39Cl2N7O2/c1-26-6-5-18-53-41(29-10-12-30(45)13-11-29)33-23-31(46)24-35-38(33)39(42(53)37(26)28-7-3-2-4-8-28)40(49-35)43(54)50-34-22-27(25-47)9-14-36(34)51-19-15-32(16-20-51)52-21-17-48-44(52)55/h2-5,7-14,18,22-24,26,32,41,49H,6,15-17,19-21H2,1H3,(H,48,55)(H,50,54)
InChIKeyPIBNIPQJTHSEJG-UHFFFAOYSA-N
MW768.75 g/mol
LogP9.42
Rot. Bonds6

About 12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 123193231) has the molecular formula C44H39Cl2N7O2 and a molecular weight of 768.75 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 CID123193231
Molecular FormulaC44H39Cl2N7O2
Molecular Weight768.75 g/mol
Exact Mass767.25
IUPAC Name12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILESCC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)Nc3cc(C#N)ccc3N3CCC(N4CCNC4=O)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
InChIInChI=1S/C44H39Cl2N7O2/c1-26-6-5-18-53-41(29-10-12-30(45)13-11-29)33-23-31(46)24-35-38(33)39(42(53)37(26)28-7-3-2-4-8-28)40(49-35)43(54)50-34-22-27(25-47)9-14-36(34)51-19-15-32(16-20-51)52-21-17-48-44(52)55/h2-5,7-14,18,22-24,26,32,41,49H,6,15-17,19-21H2,1H3,(H,48,55)(H,50,54)
InChIKeyPIBNIPQJTHSEJG-UHFFFAOYSA-N
XLogP9.42
TPSA107.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.75
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 123193231) is 12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 CC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)Nc3cc(C#N)ccc3N3CCC(N4CCNC4=O)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1.
What is the InChIKey of 12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 PIBNIPQJTHSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39Cl2N7O2/c1-26-6-5-18-53-41(29-10-12-30(45)13-11-29)33-23-31(46)24-35-38(33)39(42(53)37(26)28-7-3-2-4-8-28)40(49-35)43(54)50-34-22-27(25-47)9-14-36(34)51-19-15-32(16-20-51)52-21-17-48-44(52)55/h2-5,7-14,18,22-24,26,32,41,49H,6,15-17,19-21H2,1H3,(H,48,55)(H,50,54).
What are the key properties of 12-chloro-9-(4-chlorophenyl)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 768.75 g/mol, XLogP of 9.42, 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)-N-[5-cyano-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]phenyl]-4-methyl-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 123193231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).