4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one

C14H19NO4 — CID 7055122

IUPAC4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
SMILESCOc1cc2c(cc1O)CN(CCC(C)=O)C[C@H]2O
InChIInChI=1S/C14H19NO4/c1-9(16)3-4-15-7-10-5-12(17)14(19-2)6-11(10)13(18)8-15/h5-6,13,17-18H,3-4,7-8H2,1-2H3/t13-/m1/s1
InChIKeyPIEXRCRXGSYDSD-CYBMUJFWSA-N
MW265.31 g/mol
LogP1.23
Rot. Bonds4

About 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one

4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one (PubChem CID 7055122) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
PubChem CID7055122
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
SMILESCOc1cc2c(cc1O)CN(CCC(C)=O)C[C@H]2O
InChIInChI=1S/C14H19NO4/c1-9(16)3-4-15-7-10-5-12(17)14(19-2)6-11(10)13(18)8-15/h5-6,13,17-18H,3-4,7-8H2,1-2H3/t13-/m1/s1
InChIKeyPIEXRCRXGSYDSD-CYBMUJFWSA-N
XLogP1.23
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one with MolForge

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Related Compounds

4,7-dimethoxy-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 91308814
4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid
CID 174229254
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409105
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2S,3S)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272845
(2S,3R,11bS)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol;(2R,3S,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 160727638
7-methoxy-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 25073098
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol;2,2,2-trifluoroacetic acid
CID 11561590
4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 615152

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one?
The IUPAC name of 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one (CID 7055122) is 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one.
What is the SMILES notation for 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one?
The canonical SMILES for 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one is COc1cc2c(cc1O)CN(CCC(C)=O)C[C@H]2O.
What is the InChIKey of 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one?
The InChIKey is PIEXRCRXGSYDSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(16)3-4-15-7-10-5-12(17)14(19-2)6-11(10)13(18)8-15/h5-6,13,17-18H,3-4,7-8H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one?
4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one has a molecular weight of 265.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4,7-dihydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one is sourced from PubChem (CID 7055122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).