(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one

C18H19NO4 — CID 102288826

IUPAC(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc([C@@H]2Cc3ccccc3C(=O)N2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-21-15-9-12(10-16(22-2)17(15)23-3)14-8-11-6-4-5-7-13(11)18(20)19-14/h4-7,9-10,14H,8H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyFEEUQASMLRNWLE-AWEZNQCLSA-N
MW313.35 g/mol
LogP2.74
Rot. Bonds4

About (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one

(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 102288826) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID102288826
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc([C@@H]2Cc3ccccc3C(=O)N2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4/c1-21-15-9-12(10-16(22-2)17(15)23-3)14-8-11-6-4-5-7-13(11)18(20)19-14/h4-7,9-10,14H,8H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyFEEUQASMLRNWLE-AWEZNQCLSA-N
XLogP2.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-phenyl-3,4-dihydro-2H-isoquinolin-1-one
CID 15416039
formaldehyde;3-(4-phenylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 90836953
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 17324314
(2S,2'S)-2'-(3,4,5-trimethoxyphenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473546
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-4-ol
CID 124677082
(9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,11,13,15-heptaene
CID 171344737
1',1'-dibromo-3'-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydronaphthalene-2,2'-cyclopropane]-1-one
CID 78112026
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
3-(2-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 22587155
(9R)-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,11,13,15-heptaene;hydrochloride
CID 171344736
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
(2S)-3-propyl-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131631

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 102288826) is (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one is COc1cc([C@@H]2Cc3ccccc3C(=O)N2)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FEEUQASMLRNWLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-15-9-12(10-16(22-2)17(15)23-3)14-8-11-6-4-5-7-13(11)18(20)19-14/h4-7,9-10,14H,8H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one?
(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 313.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 102288826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).