2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone

C20H26N4O2 — CID 135102977

IUPAC2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone
SMILESO=C(CN1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1)N1CCNCC1
InChIInChI=1S/C20H26N4O2/c25-19-13-23(14-20(26)24-9-7-21-8-10-24)12-16(19)11-15-5-6-22-18-4-2-1-3-17(15)18/h1-6,16,19,21,25H,7-14H2/t16-,19-/m1/s1
InChIKeyJGHYOZHGUSLCCF-VQIMIIECSA-N
MW354.45 g/mol
LogP0.50
Rot. Bonds4

About 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone

2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone (PubChem CID 135102977) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone
PubChem CID135102977
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone
SMILESO=C(CN1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1)N1CCNCC1
InChIInChI=1S/C20H26N4O2/c25-19-13-23(14-20(26)24-9-7-21-8-10-24)12-16(19)11-15-5-6-22-18-4-2-1-3-17(15)18/h1-6,16,19,21,25H,7-14H2/t16-,19-/m1/s1
InChIKeyJGHYOZHGUSLCCF-VQIMIIECSA-N
XLogP0.50
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone (CID 135102977) is 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone is O=C(CN1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1)N1CCNCC1.
What is the InChIKey of 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is JGHYOZHGUSLCCF-VQIMIIECSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-19-13-23(14-20(26)24-9-7-21-8-10-24)12-16(19)11-15-5-6-22-18-4-2-1-3-17(15)18/h1-6,16,19,21,25H,7-14H2/t16-,19-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone?
2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 354.45 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 135102977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).