2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H28N4O3 — CID 97155669

About 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97155669) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97155669
• Molecular Formula: C20H28N4O3
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.22
• IUPAC Name: 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CN1CC[C@@H](N2CC3(CCC2=O)CCN(C(=O)c2ccc(=O)[nH]c2)CC3)C1
• InChI: InChI=1S/C20H28N4O3/c1-22-9-5-16(13-22)24-14-20(6-4-18(24)26)7-10-23(11-8-20)19(27)15-2-3-17(25)21-12-15/h2-3,12,16H,4-11,13-14H2,1H3,(H,21,25)/t16-/m1/s1
• InChIKey: NLDGTHCFNQAXML-MRXNPFEDSA-N
• XLogP: 0.92
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97155669) is 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is CN1CC[C@@H](N2CC3(CCC2=O)CCN(C(=O)c2ccc(=O)[nH]c2)CC3)C1.

What is the InChIKey of 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is NLDGTHCFNQAXML-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-22-9-5-16(13-22)24-14-20(6-4-18(24)26)7-10-23(11-8-20)19(27)15-2-3-17(25)21-12-15/h2-3,12,16H,4-11,13-14H2,1H3,(H,21,25)/t16-/m1/s1.

What are the key properties of 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?

2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.47 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-methylpyrrolidin-3-yl]-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97155669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).