(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C28H38ClN3O3 — CID 24804835

IUPAC(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1-c1ccccc1Cl)C1CCCN(C(=O)N2CCC(N)C2)C1
InChIInChI=1S/C28H38ClN3O3/c1-35-18-7-6-15-28(34,25-12-4-2-10-23(25)24-11-3-5-13-26(24)29)21-9-8-16-31(19-21)27(33)32-17-14-22(30)20-32/h2-5,10-13,21-22,34H,6-9,14-20,30H2,1H3
InChIKeyQKGIEGHTAAFQEE-UHFFFAOYSA-N
MW500.08 g/mol
LogP4.88
Rot. Bonds8

About (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 24804835) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID24804835
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1-c1ccccc1Cl)C1CCCN(C(=O)N2CCC(N)C2)C1
InChIInChI=1S/C28H38ClN3O3/c1-35-18-7-6-15-28(34,25-12-4-2-10-23(25)24-11-3-5-13-26(24)29)21-9-8-16-31(19-21)27(33)32-17-14-22(30)20-32/h2-5,10-13,21-22,34H,6-9,14-20,30H2,1H3
InChIKeyQKGIEGHTAAFQEE-UHFFFAOYSA-N
XLogP4.88
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.08
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(3-aminopyrrolidin-1-yl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991615
(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990091
(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992246
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990158
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989146
(3-amino-4-hydroxypyrrolidin-1-yl)-[3-[1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991737
(3R)-N-[(2R)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67190461

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 24804835) is (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCCC(O)(c1ccccc1-c1ccccc1Cl)C1CCCN(C(=O)N2CCC(N)C2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is QKGIEGHTAAFQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O3/c1-35-18-7-6-15-28(34,25-12-4-2-10-23(25)24-11-3-5-13-26(24)29)21-9-8-16-31(19-21)27(33)32-17-14-22(30)20-32/h2-5,10-13,21-22,34H,6-9,14-20,30H2,1H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 500.08 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 24804835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).