7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one

C19H17ClN4O3 — CID 155910672

About 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one

7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 155910672) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
• PubChem CID: 155910672
• Molecular Formula: C19H17ClN4O3
• Molecular Weight: 384.82 g/mol
• Exact Mass: 384.10
• IUPAC Name: 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
• SMILES: O=C(c1c[nH]c2cc(Cl)ccc2c1=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
• InChI: InChI=1S/C19H17ClN4O3/c20-12-1-2-14-16(6-12)23-8-15(18(14)26)19(27)24-9-11(17(25)10-24)5-13-7-21-3-4-22-13/h1-4,6-8,11,17,25H,5,9-10H2,(H,23,26)/t11-,17-/m1/s1
• InChIKey: WXUPFSVMSPYZQI-PIGZYNQJSA-N
• XLogP: 1.65
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.82
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one?

The IUPAC name of 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one (CID 155910672) is 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one.

What is the SMILES notation for 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one?

The canonical SMILES for 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one is O=C(c1c[nH]c2cc(Cl)ccc2c1=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.

What is the InChIKey of 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one?

The InChIKey is WXUPFSVMSPYZQI-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c20-12-1-2-14-16(6-12)23-8-15(18(14)26)19(27)24-9-11(17(25)10-24)5-13-7-21-3-4-22-13/h1-4,6-8,11,17,25H,5,9-10H2,(H,23,26)/t11-,17-/m1/s1.

What are the key properties of 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one?

7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 384.82 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 155910672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).