3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one

C23H28N2O3 — CID 97140133

About 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one

3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 97140133) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• PubChem CID: 97140133
• Molecular Formula: C23H28N2O3
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.21
• IUPAC Name: 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• SMILES: Cn1c2c(cc(C(=O)N3CC[C@H](Cc4ccc(CO)cc4)C3)c1=O)CCCC2
• InChI: InChI=1S/C23H28N2O3/c1-24-21-5-3-2-4-19(21)13-20(22(24)27)23(28)25-11-10-18(14-25)12-16-6-8-17(15-26)9-7-16/h6-9,13,18,26H,2-5,10-12,14-15H2,1H3/t18-/m1/s1
• InChIKey: KLTUIQKTJJVGMO-GOSISDBHSA-N
• XLogP: 2.46
• TPSA: 62.54 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	380.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?

The IUPAC name of 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one (CID 97140133) is 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one.

What is the SMILES notation for 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?

The canonical SMILES for 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one is Cn1c2c(cc(C(=O)N3CC[C@H](Cc4ccc(CO)cc4)C3)c1=O)CCCC2.

What is the InChIKey of 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?

The InChIKey is KLTUIQKTJJVGMO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-24-21-5-3-2-4-19(21)13-20(22(24)27)23(28)25-11-10-18(14-25)12-16-6-8-17(15-26)9-7-16/h6-9,13,18,26H,2-5,10-12,14-15H2,1H3/t18-/m1/s1.

What are the key properties of 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one?

3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 380.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 97140133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).