(1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C25H25N5O3 — CID 100628591

About (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 100628591) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 100628591
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(NCc1ccccn1)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C25H25N5O3/c31-23-10-5-9-22-18-12-17(15-30(22)23)14-29(16-18)25(33)28-21-8-2-1-7-20(21)24(32)27-13-19-6-3-4-11-26-19/h1-11,17-18H,12-16H2,(H,27,32)(H,28,33)/t17-,18+/m1/s1
• InChIKey: UTQDIVUFZMAIBF-MSOLQXFVSA-N
• XLogP: 2.82
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 100628591) is (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(NCc1ccccn1)c1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is UTQDIVUFZMAIBF-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-23-10-5-9-22-18-12-17(15-30(22)23)14-29(16-18)25(33)28-21-8-2-1-7-20(21)24(32)27-13-19-6-3-4-11-26-19/h1-11,17-18H,12-16H2,(H,27,32)(H,28,33)/t17-,18+/m1/s1.

What are the key properties of (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-6-oxo-N-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 100628591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).