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

C28H36N2O — CID 126183789

About (1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126183789) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126183789
• Molecular Formula: C28H36N2O
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.28
• IUPAC Name: (1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)C(C)C
• InChI: InChI=1S/C28H36N2O/c1-16(2)26(17(3)4)30-28(31)21-12-13-23-22(15-21)24-19-10-11-20(14-19)25(24)27(29-23)18-8-6-5-7-9-18/h5-9,12-13,15-17,19-20,24-27,29H,10-11,14H2,1-4H3,(H,30,31)/t19-,20-,24-,25+,27-/m0/s1
• InChIKey: BOBZZDYJQLIVBS-PGJDGTSESA-N
• XLogP: 6.39
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	6.39
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-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126183789) is (1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)C(C)C.

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

The InChIKey is BOBZZDYJQLIVBS-PGJDGTSESA-N. The full InChI is InChI=1S/C28H36N2O/c1-16(2)26(17(3)4)30-28(31)21-12-13-23-22(15-21)24-19-10-11-20(14-19)25(24)27(29-23)18-8-6-5-7-9-18/h5-9,12-13,15-17,19-20,24-27,29H,10-11,14H2,1-4H3,(H,30,31)/t19-,20-,24-,25+,27-/m0/s1.

What are the key properties of (1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-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-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 6.39, 5 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-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126183789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).