12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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

C82H74Cl4N10O5 — CID 123370603

About 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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 123370603) has the molecular formula C82H74Cl4N10O5 and a molecular weight of 1421.37 g/mol. Its IUPAC name is 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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 Name: 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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: 123370603
• Molecular Formula: C82H74Cl4N10O5
• Molecular Weight: 1421.37 g/mol
• Exact Mass: 1418.46
• IUPAC Name: 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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
• SMILES: CC1CC=CN2C(=C1c1cccc(-c3ccc(NC(=O)c4[nH]c5cc(Cl)cc6c5c4C4=C(c5ccccc5)C(C)CC=CN4C6c4ccc(Cl)cc4)c(OCCCN4CCCC4)n3)c1)c1c(C(=O)Nc3cccnc3OCCCN3CCCC3=O)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C82H74Cl4N10O5/c1-48-15-10-39-95-75(51-23-27-55(83)28-24-51)59-44-57(85)46-64-69(59)71(77(95)67(48)50-17-4-3-5-18-50)73(88-64)80(99)91-63-32-31-61(92-82(63)101-41-13-36-93-34-6-7-35-93)53-19-8-20-54(43-53)68-49(2)16-11-40-96-76(52-25-29-56(84)30-26-52)60-45-58(86)47-65-70(60)72(78(68)96)74(89-65)79(98)90-62-21-9-33-87-81(62)100-42-14-38-94-37-12-22-66(94)97/h3-5,8-11,17-21,23-33,39-40,43-49,75-76,88-89H,6-7,12-16,22,34-38,41-42H2,1-2H3,(H,90,98)(H,91,99)
• InChIKey: DJNPHEAVAMMSBW-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 164.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.37
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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 123370603) is 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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(=C1c1cccc(-c3ccc(NC(=O)c4[nH]c5cc(Cl)cc6c5c4C4=C(c5ccccc5)C(C)CC=CN4C6c4ccc(Cl)cc4)c(OCCCN4CCCC4)n3)c1)c1c(C(=O)Nc3cccnc3OCCCN3CCCC3=O)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1.

What is the InChIKey of 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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 DJNPHEAVAMMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74Cl4N10O5/c1-48-15-10-39-95-75(51-23-27-55(83)28-24-51)59-44-57(85)46-64-69(59)71(77(95)67(48)50-17-4-3-5-18-50)73(88-64)80(99)91-63-32-31-61(92-82(63)101-41-13-36-93-34-6-7-35-93)53-19-8-20-54(43-53)68-49(2)16-11-40-96-76(52-25-29-56(84)30-26-52)60-45-58(86)47-65-70(60)72(78(68)96)74(89-65)79(98)90-62-21-9-33-87-81(62)100-42-14-38-94-37-12-22-66(94)97/h3-5,8-11,17-21,23-33,39-40,43-49,75-76,88-89H,6-7,12-16,22,34-38,41-42H2,1-2H3,(H,90,98)(H,91,99).

What are the key properties of 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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 1421.37 g/mol, XLogP of 19.13, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-N-[6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[3-(2-oxopyrrolidin-1-yl)propoxy]-3-pyridinyl]carbamoyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaen-3-yl]phenyl]-2-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-9-(4-chlorophenyl)-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 123370603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).