(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone

C31H44N2O5 — CID 68990476

IUPAC(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
SMILESCCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)C2CC(N)C(O)C2)C1
InChIInChI=1S/C31H44N2O5/c1-3-37-18-9-8-16-31(36,25-13-5-7-15-29(25)38-28-14-6-4-11-22(28)2)24-12-10-17-33(21-24)30(35)23-19-26(32)27(34)20-23/h4-7,11,13-15,23-24,26-27,34,36H,3,8-10,12,16-21,32H2,1-2H3
InChIKeyZZOWVTQXNVRNAA-UHFFFAOYSA-N
MW524.70 g/mol
LogP4.52
Rot. Bonds11

About (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone

(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone (PubChem CID 68990476) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
PubChem CID68990476
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
SMILESCCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)C2CC(N)C(O)C2)C1
InChIInChI=1S/C31H44N2O5/c1-3-37-18-9-8-16-31(36,25-13-5-7-15-29(25)38-28-14-6-4-11-22(28)2)24-12-10-17-33(21-24)30(35)23-19-26(32)27(34)20-23/h4-7,11,13-15,23-24,26-27,34,36H,3,8-10,12,16-21,32H2,1-2H3
InChIKeyZZOWVTQXNVRNAA-UHFFFAOYSA-N
XLogP4.52
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 54.52
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

(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989403
[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
CID 143558385
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone
CID 68994117
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844
(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992246
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
[(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
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
(3-amino-4-hydroxypyrrolidin-1-yl)-[3-[1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991737

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone (CID 68990476) is (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone is CCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)C2CC(N)C(O)C2)C1.
What is the InChIKey of (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
The InChIKey is ZZOWVTQXNVRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-3-37-18-9-8-16-31(36,25-13-5-7-15-29(25)38-28-14-6-4-11-22(28)2)24-12-10-17-33(21-24)30(35)23-19-26(32)27(34)20-23/h4-7,11,13-15,23-24,26-27,34,36H,3,8-10,12,16-21,32H2,1-2H3.
What are the key properties of (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone has a molecular weight of 524.70 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68990476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).