(3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H21N3O4 — CID 125153665

About (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125153665) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 125153665
• Molecular Formula: C21H21N3O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.15
• IUPAC Name: (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: O=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1
• InChI: InChI=1S/C21H21N3O4/c25-19-10-16(11-23(19)13-17-7-3-4-8-22-17)20(26)24-12-15-6-2-1-5-14(15)9-18(24)21(27)28/h1-8,16,18H,9-13H2,(H,27,28)/t16-,18-/m1/s1
• InChIKey: VVRDYQZHKUVSSV-SJLPKXTDSA-N
• XLogP: 1.47
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125153665) is (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1.

What is the InChIKey of (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is VVRDYQZHKUVSSV-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19-10-16(11-23(19)13-17-7-3-4-8-22-17)20(26)24-12-15-6-2-1-5-14(15)9-18(24)21(27)28/h1-8,16,18H,9-13H2,(H,27,28)/t16-,18-/m1/s1.

What are the key properties of (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125153665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).