[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone

C32H45ClN2O3 — CID 59333007

IUPAC[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](NC)C3)C2)c1
InChIInChI=1S/C32H45ClN2O3/c1-4-23-10-7-11-24(20-23)30-28(13-8-14-29(30)33)32(37,17-5-6-19-38-3)26-12-9-18-35(22-26)31(36)25-15-16-27(21-25)34-2/h7-8,10-11,13-14,20,25-27,34,37H,4-6,9,12,15-19,21-22H2,1-3H3/t25-,26-,27+,32+/m1/s1
InChIKeyDJQFWHAKCMQXTJ-WEBZSHJMSA-N
MW541.18 g/mol
LogP6.20
Rot. Bonds11

About [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone

[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone (PubChem CID 59333007) has the molecular formula C32H45ClN2O3 and a molecular weight of 541.18 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
PubChem CID59333007
Molecular FormulaC32H45ClN2O3
Molecular Weight541.18 g/mol
Exact Mass540.31
IUPAC Name[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](NC)C3)C2)c1
InChIInChI=1S/C32H45ClN2O3/c1-4-23-10-7-11-24(20-23)30-28(13-8-14-29(30)33)32(37,17-5-6-19-38-3)26-12-9-18-35(22-26)31(36)25-15-16-27(21-25)34-2/h7-8,10-11,13-14,20,25-27,34,37H,4-6,9,12,15-19,21-22H2,1-3H3/t25-,26-,27+,32+/m1/s1
InChIKeyDJQFWHAKCMQXTJ-WEBZSHJMSA-N
XLogP6.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-chloro-2-(3-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56659182
N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
CID 59332988
4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl] N-methylcarbamate
CID 91425574
(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
CID 68515441
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
CID 70284335
methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate
CID 25056160
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
CID 74422699
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
[(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
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
CID 76641073

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
The IUPAC name of [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone (CID 59333007) is [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone.
What is the SMILES notation for [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
The canonical SMILES for [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCCOC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](NC)C3)C2)c1.
What is the InChIKey of [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
The InChIKey is DJQFWHAKCMQXTJ-WEBZSHJMSA-N. The full InChI is InChI=1S/C32H45ClN2O3/c1-4-23-10-7-11-24(20-23)30-28(13-8-14-29(30)33)32(37,17-5-6-19-38-3)26-12-9-18-35(22-26)31(36)25-15-16-27(21-25)34-2/h7-8,10-11,13-14,20,25-27,34,37H,4-6,9,12,15-19,21-22H2,1-3H3/t25-,26-,27+,32+/m1/s1.
What are the key properties of [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone?
[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone has a molecular weight of 541.18 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone is sourced from PubChem (CID 59333007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).