2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

C30H41ClN2O4 — CID 87732297

IUPAC2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCOCCCCC(O)(c1cccc(Cl)c1Oc1ccccc1C)C1CCCN(C=O)C1C1CCC(N)C1
InChIInChI=1S/C30H41ClN2O4/c1-21-9-3-4-13-27(21)37-29-25(10-7-12-26(29)31)30(35,16-5-6-18-36-2)24-11-8-17-33(20-34)28(24)22-14-15-23(32)19-22/h3-4,7,9-10,12-13,20,22-24,28,35H,5-6,8,11,14-19,32H2,1-2H3
InChIKeyLJAYQCOAYDBWJE-UHFFFAOYSA-N
MW529.12 g/mol
LogP5.81
Rot. Bonds11

About 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde

2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (PubChem CID 87732297) has the molecular formula C30H41ClN2O4 and a molecular weight of 529.12 g/mol. Its IUPAC name is 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
PubChem CID87732297
Molecular FormulaC30H41ClN2O4
Molecular Weight529.12 g/mol
Exact Mass528.28
IUPAC Name2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
SMILESCOCCCCC(O)(c1cccc(Cl)c1Oc1ccccc1C)C1CCCN(C=O)C1C1CCC(N)C1
InChIInChI=1S/C30H41ClN2O4/c1-21-9-3-4-13-27(21)37-29-25(10-7-12-26(29)31)30(35,16-5-6-18-36-2)24-11-8-17-33(20-34)28(24)22-14-15-23(32)19-22/h3-4,7,9-10,12-13,20,22-24,28,35H,5-6,8,11,14-19,32H2,1-2H3
InChIKeyLJAYQCOAYDBWJE-UHFFFAOYSA-N
XLogP5.81
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde 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

1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 87648181
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194459
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
(3R)-3-[5-[(S)-[3-chloro-2-(2-methylphenoxy)phenyl]-hydroxymethoxy]pentyl]piperidine-1-carbaldehyde
CID 140541210
[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone
CID 68991861
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 91617382
4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde (CID 87732297) is 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is COCCCCC(O)(c1cccc(Cl)c1Oc1ccccc1C)C1CCCN(C=O)C1C1CCC(N)C1.
What is the InChIKey of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
The InChIKey is LJAYQCOAYDBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2O4/c1-21-9-3-4-13-27(21)37-29-25(10-7-12-26(29)31)30(35,16-5-6-18-36-2)24-11-8-17-33(20-34)28(24)22-14-15-23(32)19-22/h3-4,7,9-10,12-13,20,22-24,28,35H,5-6,8,11,14-19,32H2,1-2H3.
What are the key properties of 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde?
2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde has a molecular weight of 529.12 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclopentyl)-3-[1-[3-chloro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).