(1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C28H27ClN2O — CID 126179209

About (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126179209) has the molecular formula C28H27ClN2O and a molecular weight of 442.99 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126179209
• Molecular Formula: C28H27ClN2O
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.18
• IUPAC Name: (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C28H27ClN2O/c29-23-9-5-4-8-21(23)16-30-28(32)20-12-13-24-22(15-20)25-18-10-11-19(14-18)26(25)27(31-24)17-6-2-1-3-7-17/h1-9,12-13,15,18-19,25-27,31H,10-11,14,16H2,(H,30,32)/t18-,19-,25-,26-,27-/m0/s1
• InChIKey: MXPKOQYPZFPWLO-HNNVXOBOSA-N
• XLogP: 6.57
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The IUPAC name of (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126179209) is (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCc1ccccc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is MXPKOQYPZFPWLO-HNNVXOBOSA-N. The full InChI is InChI=1S/C28H27ClN2O/c29-23-9-5-4-8-21(23)16-30-28(32)20-12-13-24-22(15-20)25-18-10-11-19(14-18)26(25)27(31-24)17-6-2-1-3-7-17/h1-9,12-13,15,18-19,25-27,31H,10-11,14,16H2,(H,30,32)/t18-,19-,25-,26-,27-/m0/s1.

What are the key properties of (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

(1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 442.99 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126179209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).