methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate

C31H43N3O5 — CID 69173756

IUPACmethyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1ccccc1Oc1c(C)cccc1C)C1CCCN(C(=O)C2CCC(N)C2)C1
InChIInChI=1S/C31H43N3O5/c1-21-9-6-10-22(2)28(21)39-27-13-5-4-12-26(27)31(37,16-8-17-33-30(36)38-3)24-11-7-18-34(20-24)29(35)23-14-15-25(32)19-23/h4-6,9-10,12-13,23-25,37H,7-8,11,14-20,32H2,1-3H3,(H,33,36)
InChIKeyANPLXSDRCYTWLI-UHFFFAOYSA-N
MW537.70 g/mol
LogP4.79
Rot. Bonds9

About methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 69173756) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
PubChem CID69173756
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Namemethyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
SMILESCOC(=O)NCCCC(O)(c1ccccc1Oc1c(C)cccc1C)C1CCCN(C(=O)C2CCC(N)C2)C1
InChIInChI=1S/C31H43N3O5/c1-21-9-6-10-22(2)28(21)39-27-13-5-4-12-26(27)31(37,16-8-17-33-30(36)38-3)24-11-7-18-34(20-24)29(35)23-14-15-25(32)19-23/h4-6,9-10,12-13,23-25,37H,7-8,11,14-20,32H2,1-3H3,(H,33,36)
InChIKeyANPLXSDRCYTWLI-UHFFFAOYSA-N
XLogP4.79
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 91617382
methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate
CID 25056936
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 143557933
[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332
methyl N-[(4S)-4-[1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 25055619
methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 91512539
N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-hydroxy-4-[2-(2-methylphenoxy)phenyl]butyl]acetamide
CID 24983546
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
CID 74422699
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate (CID 69173756) is methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate is COC(=O)NCCCC(O)(c1ccccc1Oc1c(C)cccc1C)C1CCCN(C(=O)C2CCC(N)C2)C1.
What is the InChIKey of methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
The InChIKey is ANPLXSDRCYTWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-21-9-6-10-22(2)28(21)39-27-13-5-4-12-26(27)31(37,16-8-17-33-30(36)38-3)24-11-7-18-34(20-24)29(35)23-14-15-25(32)19-23/h4-6,9-10,12-13,23-25,37H,7-8,11,14-20,32H2,1-3H3,(H,33,36).
What are the key properties of methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate?
methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 537.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 69173756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).