12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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

C46H39Cl3N6O2 — CID 123646120

IUPAC12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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
SMILESCC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)Nc3cccnc3N3CCC(NC(=O)c4ccccc4Cl)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
InChIInChI=1S/C46H39Cl3N6O2/c1-27-9-8-22-55-42(29-15-17-30(47)18-16-29)34-25-31(48)26-37-39(34)40(43(55)38(27)28-10-3-2-4-11-28)41(52-37)46(57)53-36-14-7-21-50-44(36)54-23-19-32(20-24-54)51-45(56)33-12-5-6-13-35(33)49/h2-8,10-18,21-22,25-27,32,42,52H,9,19-20,23-24H2,1H3,(H,51,56)(H,53,57)
InChIKeyARUFOVIFVAEESF-UHFFFAOYSA-N
MW814.22 g/mol
LogP11.00
Rot. Bonds7

About 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 123646120) has the molecular formula C46H39Cl3N6O2 and a molecular weight of 814.22 g/mol. Its IUPAC name is 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 Name12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 CID123646120
Molecular FormulaC46H39Cl3N6O2
Molecular Weight814.22 g/mol
Exact Mass812.22
IUPAC Name12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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
SMILESCC1CC=CN2C(=C1c1ccccc1)c1c(C(=O)Nc3cccnc3N3CCC(NC(=O)c4ccccc4Cl)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
InChIInChI=1S/C46H39Cl3N6O2/c1-27-9-8-22-55-42(29-15-17-30(47)18-16-29)34-25-31(48)26-37-39(34)40(43(55)38(27)28-10-3-2-4-11-28)41(52-37)46(57)53-36-14-7-21-50-44(36)54-23-19-32(20-24-54)51-45(56)33-12-5-6-13-35(33)49/h2-8,10-18,21-22,25-27,32,42,52H,9,19-20,23-24H2,1H3,(H,51,56)(H,53,57)
InChIKeyARUFOVIFVAEESF-UHFFFAOYSA-N
XLogP11.00
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.22
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 123646120) is 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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(=C1c1ccccc1)c1c(C(=O)Nc3cccnc3N3CCC(NC(=O)c4ccccc4Cl)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1.
What is the InChIKey of 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 ARUFOVIFVAEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39Cl3N6O2/c1-27-9-8-22-55-42(29-15-17-30(47)18-16-29)34-25-31(48)26-37-39(34)40(43(55)38(27)28-10-3-2-4-11-28)41(52-37)46(57)53-36-14-7-21-50-44(36)54-23-19-32(20-24-54)51-45(56)33-12-5-6-13-35(33)49/h2-8,10-18,21-22,25-27,32,42,52H,9,19-20,23-24H2,1H3,(H,51,56)(H,53,57).
What are the key properties of 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 814.22 g/mol, XLogP of 11.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-N-[2-[4-[(2-chlorobenzoyl)amino]piperidin-1-yl]-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 123646120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).