1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone

C18H24N2O4 — CID 129486694

IUPAC1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)[C@]1(O)CCCN(C(C)=O)C1)CC2
InChIInChI=1S/C18H24N2O4/c1-13(21)20-8-3-7-18(23,12-20)17(22)19-9-6-14-4-5-16(24-2)10-15(14)11-19/h4-5,10,23H,3,6-9,11-12H2,1-2H3/t18-/m0/s1
InChIKeyOJFWGVUIHSYKNS-SFHVURJKSA-N
MW332.40 g/mol
LogP0.95
Rot. Bonds2

About 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone

1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone (PubChem CID 129486694) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
PubChem CID129486694
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
SMILESCOc1ccc2c(c1)CN(C(=O)[C@]1(O)CCCN(C(C)=O)C1)CC2
InChIInChI=1S/C18H24N2O4/c1-13(21)20-8-3-7-18(23,12-20)17(22)19-9-6-14-4-5-16(24-2)10-15(14)11-19/h4-5,10,23H,3,6-9,11-12H2,1-2H3/t18-/m0/s1
InChIKeyOJFWGVUIHSYKNS-SFHVURJKSA-N
XLogP0.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-acetyl-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300869
(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-ethylcyclobutyl)methanone
CID 167991950
1-acetyl-3-hydroxy-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 167815427
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 175657854
(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129345621
1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128988868
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-dimethoxybenzamide
CID 16942883
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163693915

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone (CID 129486694) is 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone is COc1ccc2c(c1)CN(C(=O)[C@]1(O)CCCN(C(C)=O)C1)CC2.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is OJFWGVUIHSYKNS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13(21)20-8-3-7-18(23,12-20)17(22)19-9-6-14-4-5-16(24-2)10-15(14)11-19/h4-5,10,23H,3,6-9,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone?
1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 332.40 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 129486694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).