[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C21H30N2O3 — CID 155918880

IUPAC[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4)CCCC2)cc1
InChIInChI=1S/C21H30N2O3/c1-22-11-16-12-23(13-18(22)15-26-14-16)20(24)21(9-3-4-10-21)17-5-7-19(25-2)8-6-17/h5-8,16,18H,3-4,9-15H2,1-2H3/t16-,18+/m1/s1
InChIKeyYLHVXCRYVHFAAH-AEFFLSMTSA-N
MW358.48 g/mol
LogP2.30
Rot. Bonds3

About [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 155918880) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID155918880
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4)CCCC2)cc1
InChIInChI=1S/C21H30N2O3/c1-22-11-16-12-23(13-18(22)15-26-14-16)20(24)21(9-3-4-10-21)17-5-7-19(25-2)8-6-17/h5-8,16,18H,3-4,9-15H2,1-2H3/t16-,18+/m1/s1
InChIKeyYLHVXCRYVHFAAH-AEFFLSMTSA-N
XLogP2.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70769774
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
(2R)-4-[1-(4-methoxyphenyl)cyclohexanecarbonyl]morpholine-2-carboxamide
CID 94370776
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119792
[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
[1-(4-methoxyphenyl)cyclopropyl]-(4-piperidin-1-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91919120
[1-(4-chlorophenyl)cyclopentyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121147027
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 155918880) is [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is COc1ccc(C2(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4)CCCC2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is YLHVXCRYVHFAAH-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-22-11-16-12-23(13-18(22)15-26-14-16)20(24)21(9-3-4-10-21)17-5-7-19(25-2)8-6-17/h5-8,16,18H,3-4,9-15H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 155918880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).