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

C27H27N3O — CID 11891632

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

(1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 11891632) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 11891632
• Molecular Formula: C27H27N3O
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.22
• IUPAC Name: (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(NCc1ccncc1)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C27H27N3O/c31-27(29-16-17-10-12-28-13-11-17)21-8-9-23-22(15-21)24-19-6-7-20(14-19)25(24)26(30-23)18-4-2-1-3-5-18/h1-5,8-13,15,19-20,24-26,30H,6-7,14,16H2,(H,29,31)/t19-,20+,24+,25-,26+/m0/s1
• InChIKey: JSCCSZCZIMJDCI-ZCWCFBJKSA-N
• XLogP: 5.31
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 11891632) is (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

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

The canonical SMILES for (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCc1ccncc1)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2.

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

The InChIKey is JSCCSZCZIMJDCI-ZCWCFBJKSA-N. The full InChI is InChI=1S/C27H27N3O/c31-27(29-16-17-10-12-28-13-11-17)21-8-9-23-22(15-21)24-19-6-7-20(14-19)25(24)26(30-23)18-4-2-1-3-5-18/h1-5,8-13,15,19-20,24-26,30H,6-7,14,16H2,(H,29,31)/t19-,20+,24+,25-,26+/m0/s1.

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

(1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 11891632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).