N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide

C31H31N5O5 — CID 91208121

About N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide

N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide (PubChem CID 91208121) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide
• PubChem CID: 91208121
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide
• SMILES: Cc1ccc2cc(C(=O)NC(C(=O)N3CC4CC3CN4C(=O)c3ccc(-c4ccccc4)cn3)C(C)(O)O)[nH]c2c1
• InChI: InChI=1S/C31H31N5O5/c1-18-8-9-20-13-26(33-25(20)12-18)28(37)34-27(31(2,40)41)30(39)36-17-22-14-23(36)16-35(22)29(38)24-11-10-21(15-32-24)19-6-4-3-5-7-19/h3-13,15,22-23,27,33,40-41H,14,16-17H2,1-2H3,(H,34,37)
• InChIKey: NADQANQJPBTQGO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 138.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide (CID 91208121) is N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide is Cc1ccc2cc(C(=O)NC(C(=O)N3CC4CC3CN4C(=O)c3ccc(-c4ccccc4)cn3)C(C)(O)O)[nH]c2c1.

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

The InChIKey is NADQANQJPBTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-18-8-9-20-13-26(33-25(20)12-18)28(37)34-27(31(2,40)41)30(39)36-17-22-14-23(36)16-35(22)29(38)24-11-10-21(15-32-24)19-6-4-3-5-7-19/h3-13,15,22-23,27,33,40-41H,14,16-17H2,1-2H3,(H,34,37).

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

N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide has a molecular weight of 553.62 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dihydroxy-1-oxo-1-[5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-6-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 91208121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).