N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C33H35N5O3 — CID 44624750

About N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44624750) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 44624750
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: Cc1nc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)ccc1-c1ccccc1
• InChI: InChI=1S/C33H35N5O3/c1-20-25(21-10-6-5-7-11-21)14-15-27(34-20)31(40)37-18-24-17-23(37)19-38(24)32(41)29(33(2,3)4)36-30(39)28-16-22-12-8-9-13-26(22)35-28/h5-16,23-24,29,35H,17-19H2,1-4H3,(H,36,39)/t23-,24-,29+/m0/s1
• InChIKey: KAOBABQBWYDOPZ-NDIVSWGXSA-N
• XLogP: 4.81
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.81
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-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44624750) is N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is Cc1nc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)ccc1-c1ccccc1.

What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is KAOBABQBWYDOPZ-NDIVSWGXSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-20-25(21-10-6-5-7-11-21)14-15-27(34-20)31(40)37-18-24-17-23(37)19-38(24)32(41)29(33(2,3)4)36-30(39)28-16-22-12-8-9-13-26(22)35-28/h5-16,23-24,29,35H,17-19H2,1-4H3,(H,36,39)/t23-,24-,29+/m0/s1.

What are the key properties of N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 4.81, 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-[(1S,4S)-5-(6-methyl-5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44624750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).