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

C45H39Cl2N7O2 — CID 123943415

IUPAC12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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)c4ccccn4)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
InChIInChI=1S/C45H39Cl2N7O2/c1-27-9-8-22-54-41(29-14-16-30(46)17-15-29)33-25-31(47)26-36-38(33)39(42(54)37(27)28-10-3-2-4-11-28)40(51-36)45(56)52-34-13-7-21-49-43(34)53-23-18-32(19-24-53)50-44(55)35-12-5-6-20-48-35/h2-8,10-17,20-22,25-27,32,41,51H,9,18-19,23-24H2,1H3,(H,50,55)(H,52,56)
InChIKeyXNQHGTCFPYGESE-UHFFFAOYSA-N
MW780.76 g/mol
LogP9.74
Rot. Bonds7

About 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (PubChem CID 123943415) has the molecular formula C45H39Cl2N7O2 and a molecular weight of 780.76 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
PubChem CID123943415
Molecular FormulaC45H39Cl2N7O2
Molecular Weight780.76 g/mol
Exact Mass779.25
IUPAC Name12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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)c4ccccn4)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1
InChIInChI=1S/C45H39Cl2N7O2/c1-27-9-8-22-54-41(29-14-16-30(46)17-15-29)33-25-31(47)26-36-38(33)39(42(54)37(27)28-10-3-2-4-11-28)40(51-36)45(56)52-34-13-7-21-49-43(34)53-23-18-32(19-24-53)50-44(55)35-12-5-6-20-48-35/h2-8,10-17,20-22,25-27,32,41,51H,9,18-19,23-24H2,1H3,(H,50,55)(H,52,56)
InChIKeyXNQHGTCFPYGESE-UHFFFAOYSA-N
XLogP9.74
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.76
LogP ≤ 59.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (CID 123943415) is 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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)c4ccccn4)CC3)[nH]c3cc(Cl)cc(c13)C2c1ccc(Cl)cc1.
What is the InChIKey of 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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 XNQHGTCFPYGESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39Cl2N7O2/c1-27-9-8-22-54-41(29-14-16-30(46)17-15-29)33-25-31(47)26-36-38(33)39(42(54)37(27)28-10-3-2-4-11-28)40(51-36)45(56)52-34-13-7-21-49-43(34)53-23-18-32(19-24-53)50-44(55)35-12-5-6-20-48-35/h2-8,10-17,20-22,25-27,32,41,51H,9,18-19,23-24H2,1H3,(H,50,55)(H,52,56).
What are the key properties of 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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 780.76 g/mol, XLogP of 9.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(4-chlorophenyl)-4-methyl-3-phenyl-N-[2-[4-(pyridine-2-carbonylamino)piperidin-1-yl]-3-pyridinyl]-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 123943415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).