(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one

C18H17NO5 — CID 97045976

IUPAC(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)c3cc4c(cc3N2)OCO4)cc1OC
InChIInChI=1S/C18H17NO5/c1-21-15-4-3-10(5-16(15)22-2)12-7-14(20)11-6-17-18(24-9-23-17)8-13(11)19-12/h3-6,8,12,19H,7,9H2,1-2H3/t12-/m0/s1
InChIKeyQTKGDVNPJPWSBD-LBPRGKRZSA-N
MW327.34 g/mol
LogP3.17
Rot. Bonds3

About (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one

(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one (PubChem CID 97045976) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one.

Molecular Properties

Compound Name(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
PubChem CID97045976
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
SMILESCOc1ccc([C@@H]2CC(=O)c3cc4c(cc3N2)OCO4)cc1OC
InChIInChI=1S/C18H17NO5/c1-21-15-4-3-10(5-16(15)22-2)12-7-14(20)11-6-17-18(24-9-23-17)8-13(11)19-12/h3-6,8,12,19H,7,9H2,1-2H3/t12-/m0/s1
InChIKeyQTKGDVNPJPWSBD-LBPRGKRZSA-N
XLogP3.17
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 71753924
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
6-(4-fluorophenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 10803041
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
2-(4-methoxy-3-propoxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110538069
(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881359
(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881372
5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 14888545
5-(3,4-dimethoxyphenyl)pyrazolidin-3-one
CID 22046088
4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
8-(3-chloro-4-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 17285471
(NZ)-N-[6-(3,4-dimethoxyphenyl)-7,8-dihydro-6H-benzo[f][1,3]benzodioxol-5-ylidene]hydroxylamine
CID 5383421

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The IUPAC name of (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one (CID 97045976) is (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one.
What is the SMILES notation for (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The canonical SMILES for (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one is COc1ccc([C@@H]2CC(=O)c3cc4c(cc3N2)OCO4)cc1OC.
What is the InChIKey of (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
The InChIKey is QTKGDVNPJPWSBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO5/c1-21-15-4-3-10(5-16(15)22-2)12-7-14(20)11-6-17-18(24-9-23-17)8-13(11)19-12/h3-6,8,12,19H,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one?
(6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one has a molecular weight of 327.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one is sourced from PubChem (CID 97045976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).