[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone

C17H25NO3 — CID 125144744

IUPAC[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C17H25NO3/c1-12-9-14(21-4)5-6-15(12)16(20)18-8-7-13(19)10-17(2,3)11-18/h5-6,9,13,19H,7-8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyYTDNXDLVXBPRHA-ZDUSSCGKSA-N
MW291.39 g/mol
LogP2.63
Rot. Bonds2

About [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone

[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone (PubChem CID 125144744) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
PubChem CID125144744
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C17H25NO3/c1-12-9-14(21-4)5-6-15(12)16(20)18-8-7-13(19)10-17(2,3)11-18/h5-6,9,13,19H,7-8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyYTDNXDLVXBPRHA-ZDUSSCGKSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111561506
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111463007
(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 138035972
(4-methoxy-2-methylphenyl)-[(5S)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 95218279
(5R)-9-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95723972
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 126838100
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The IUPAC name of [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone (CID 125144744) is [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The canonical SMILES for [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone is COc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)c(C)c1.
What is the InChIKey of [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
The InChIKey is YTDNXDLVXBPRHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-9-14(21-4)5-6-15(12)16(20)18-8-7-13(19)10-17(2,3)11-18/h5-6,9,13,19H,7-8,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone?
[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-(4-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 125144744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).