N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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

C87H82Cl4N14O4 — CID 123743760

About N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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

N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 123743760) has the molecular formula C87H82Cl4N14O4 and a molecular weight of 1529.52 g/mol. Its IUPAC name is N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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: N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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: 123743760
• Molecular Formula: C87H82Cl4N14O4
• Molecular Weight: 1529.52 g/mol
• Exact Mass: 1526.54
• IUPAC Name: N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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(N4CCC(NC(=O)N5CCC5)CC4)n3)c1)c1c(C(=O)Nc3cccnc3N3CCC(NC(=O)N4CCCC4)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C87H82Cl4N14O4/c1-50-13-10-39-104-78(53-20-24-57(88)25-21-53)63-46-59(90)48-68-72(63)74(80(104)70(50)52-15-4-3-5-16-52)76(95-68)85(107)99-67-29-28-65(97-83(67)101-43-32-62(33-44-101)94-87(109)103-37-12-38-103)55-17-8-18-56(45-55)71-51(2)14-11-40-105-79(54-22-26-58(89)27-23-54)64-47-60(91)49-69-73(64)75(81(71)105)77(96-69)84(106)98-66-19-9-34-92-82(66)100-41-30-61(31-42-100)93-86(108)102-35-6-7-36-102/h3-5,8-11,15-29,34,39-40,45-51,61-62,78-79,95-96H,6-7,12-14,30-33,35-38,41-44H2,1-2H3,(H,93,108)(H,94,109)(H,98,106)(H,99,107)
• InChIKey: LUUZDGRQUJJZRV-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 193.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.52
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 123743760) is N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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(N4CCC(NC(=O)N5CCC5)CC4)n3)c1)c1c(C(=O)Nc3cccnc3N3CCC(NC(=O)N4CCCC4)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1.

What is the InChIKey of N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 LUUZDGRQUJJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H82Cl4N14O4/c1-50-13-10-39-104-78(53-20-24-57(88)25-21-53)63-46-59(90)48-68-72(63)74(80(104)70(50)52-15-4-3-5-16-52)76(95-68)85(107)99-67-29-28-65(97-83(67)101-43-32-62(33-44-101)94-87(109)103-37-12-38-103)55-17-8-18-56(45-55)71-51(2)14-11-40-105-79(54-22-26-58(89)27-23-54)64-47-60(91)49-69-73(64)75(81(71)105)77(96-69)84(106)98-66-19-9-34-92-82(66)100-41-30-61(31-42-100)93-86(108)102-35-6-7-36-102/h3-5,8-11,15-29,34,39-40,45-51,61-62,78-79,95-96H,6-7,12-14,30-33,35-38,41-44H2,1-2H3,(H,93,108)(H,94,109)(H,98,106)(H,99,107).

What are the key properties of N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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?

N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 1529.52 g/mol, XLogP of 19.04, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(azetidine-1-carbonylamino)piperidin-1-yl]-6-[3-[12-chloro-9-(4-chlorophenyl)-4-methyl-16-[[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-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]-3-pyridinyl]-12-chloro-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 123743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).