N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

C32H33N5O3 — CID 58286586

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 58286586) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 58286586
• Molecular Formula: C32H33N5O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1
• InChI: InChI=1S/C32H33N5O3/c1-32(2,3)28(35-29(38)27-15-21-11-7-8-12-25(21)34-27)31(40)37-19-23-16-24(37)18-36(23)30(39)26-14-13-22(17-33-26)20-9-5-4-6-10-20/h4-15,17,23-24,28,34H,16,18-19H2,1-3H3,(H,35,38)/t23-,24-,28-/m1/s1
• InChIKey: MSNUQZMCADJKQR-PRVBGKCFSA-N
• XLogP: 4.50
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 58286586) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2C[C@@H]1CN2C(=O)c1ccc(-c2ccccc2)cn1.

What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is MSNUQZMCADJKQR-PRVBGKCFSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-32(2,3)28(35-29(38)27-15-21-11-7-8-12-25(21)34-27)31(40)37-19-23-16-24(37)18-36(23)30(39)26-14-13-22(17-33-26)20-9-5-4-6-10-20/h4-15,17,23-24,28,34H,16,18-19H2,1-3H3,(H,35,38)/t23-,24-,28-/m1/s1.

What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 58286586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).