[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

C20H29NO4 — CID 95712054

IUPAC[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCC[C@](O)(CO)CC3)CCCC2)cc1
InChIInChI=1S/C20H29NO4/c1-25-17-7-5-16(6-8-17)20(10-2-3-11-20)18(23)21-13-4-9-19(24,15-22)12-14-21/h5-8,22,24H,2-4,9-15H2,1H3/t19-/m1/s1
InChIKeyOUDZJNOESPFALQ-LJQANCHMSA-N
MW347.45 g/mol
LogP2.24
Rot. Bonds4

About [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (PubChem CID 95712054) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
PubChem CID95712054
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCC[C@](O)(CO)CC3)CCCC2)cc1
InChIInChI=1S/C20H29NO4/c1-25-17-7-5-16(6-8-17)20(10-2-3-11-20)18(23)21-13-4-9-19(24,15-22)12-14-21/h5-8,22,24H,2-4,9-15H2,1H3/t19-/m1/s1
InChIKeyOUDZJNOESPFALQ-LJQANCHMSA-N
XLogP2.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone with MolForge

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Related Compounds

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 124994936
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 164695618
[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 166305136
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
[4-(2-tert-butylsilyloxypropan-2-yl)-4-phenylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 154427186
(2R)-4-[1-(4-methoxyphenyl)cyclohexanecarbonyl]morpholine-2-carboxamide
CID 94370776
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119792
[1-(4-chlorophenyl)cyclopentyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121147027
1-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]cyclopentane-1-carboxamide
CID 94832583
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155498461

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The IUPAC name of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (CID 95712054) is [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.
What is the SMILES notation for [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The canonical SMILES for [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is COc1ccc(C2(C(=O)N3CCC[C@](O)(CO)CC3)CCCC2)cc1.
What is the InChIKey of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The InChIKey is OUDZJNOESPFALQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H29NO4/c1-25-17-7-5-16(6-8-17)20(10-2-3-11-20)18(23)21-13-4-9-19(24,15-22)12-14-21/h5-8,22,24H,2-4,9-15H2,1H3/t19-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone has a molecular weight of 347.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is sourced from PubChem (CID 95712054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).