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

C28H27ClN2O — CID 126185016

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

(1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126185016) has the molecular formula C28H27ClN2O and a molecular weight of 442.99 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-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,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126185016
• Molecular Formula: C28H27ClN2O
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.18
• IUPAC Name: (1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C28H27ClN2O/c1-16-13-21(29)10-12-23(16)31-28(32)20-9-11-24-22(15-20)25-18-7-8-19(14-18)26(25)27(30-24)17-5-3-2-4-6-17/h2-6,9-13,15,18-19,25-27,30H,7-8,14H2,1H3,(H,31,32)/t18-,19-,25-,26+,27+/m0/s1
• InChIKey: HYEYMLHQFXWDLR-WPFQWDPVSA-N
• XLogP: 7.20
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-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,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126185016) is (1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-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,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-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,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is Cc1cc(Cl)ccc1NC(=O)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,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is HYEYMLHQFXWDLR-WPFQWDPVSA-N. The full InChI is InChI=1S/C28H27ClN2O/c1-16-13-21(29)10-12-23(16)31-28(32)20-9-11-24-22(15-20)25-18-7-8-19(14-18)26(25)27(30-24)17-5-3-2-4-6-17/h2-6,9-13,15,18-19,25-27,30H,7-8,14H2,1H3,(H,31,32)/t18-,19-,25-,26+,27+/m0/s1.

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

(1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-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 7.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126185016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).