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

C28H26Cl2N2O — CID 126186142

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

(1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126186142) has the molecular formula C28H26Cl2N2O and a molecular weight of 477.44 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)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,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126186142
• Molecular Formula: C28H26Cl2N2O
• Molecular Weight: 477.44 g/mol
• Exact Mass: 476.14
• IUPAC Name: (1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C28H26Cl2N2O/c29-21-10-8-20(23(30)14-21)15-31-28(33)19-9-11-24-22(13-19)25-17-6-7-18(12-17)26(25)27(32-24)16-4-2-1-3-5-16/h1-5,8-11,13-14,17-18,25-27,32H,6-7,12,15H2,(H,31,33)/t17-,18-,25-,26+,27-/m0/s1
• InChIKey: OVZVEMFQYZINKZ-STOJIQEYSA-N
• XLogP: 7.22
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)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,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126186142) is (1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)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,11R,12S)-N-[(2,4-dichlorophenyl)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,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)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,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is OVZVEMFQYZINKZ-STOJIQEYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O/c29-21-10-8-20(23(30)14-21)15-31-28(33)19-9-11-24-22(13-19)25-17-6-7-18(12-17)26(25)27(32-24)16-4-2-1-3-5-16/h1-5,8-11,13-14,17-18,25-27,32H,6-7,12,15H2,(H,31,33)/t17-,18-,25-,26+,27-/m0/s1.

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

(1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)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 477.44 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11R,12S)-N-[(2,4-dichlorophenyl)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 126186142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).