(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione

C21H17NO7 — CID 51688966

IUPAC(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1c([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)cc2c(c1OC)OCO2
InChIInChI=1S/C21H17NO7/c1-25-18-12(7-14-19(20(18)26-2)28-9-27-14)11-8-15(23)29-17-10-5-3-4-6-13(10)22-21(24)16(11)17/h3-7,11H,8-9H2,1-2H3,(H,22,24)/t11-/m0/s1
InChIKeyCSCFQBKVWNPHMK-NSHDSACASA-N
MW395.37 g/mol
LogP2.71
Rot. Bonds3

About (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione

(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione (PubChem CID 51688966) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
PubChem CID51688966
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1c([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)cc2c(c1OC)OCO2
InChIInChI=1S/C21H17NO7/c1-25-18-12(7-14-19(20(18)26-2)28-9-27-14)11-8-15(23)29-17-10-5-3-4-6-13(10)22-21(24)16(11)17/h3-7,11H,8-9H2,1-2H3,(H,22,24)/t11-/m0/s1
InChIKeyCSCFQBKVWNPHMK-NSHDSACASA-N
XLogP2.71
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(2-methylphenyl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7426431
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732
(4S)-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7220900
(5S)-2-amino-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135968813
(4R)-4-thiophen-3-yl-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7220907
(4R)-4-[3-(trifluoromethyl)phenyl]-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7220904
4-cyclopropyl-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 6324683
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 132600532
9-methoxy-8-phenyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 134910771
7-methoxy-3-[(8R)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]-1H-quinolin-2-one
CID 99986944
(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99998041

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione (CID 51688966) is (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione is COc1c([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)cc2c(c1OC)OCO2.
What is the InChIKey of (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is CSCFQBKVWNPHMK-NSHDSACASA-N. The full InChI is InChI=1S/C21H17NO7/c1-25-18-12(7-14-19(20(18)26-2)28-9-27-14)11-8-15(23)29-17-10-5-3-4-6-13(10)22-21(24)16(11)17/h3-7,11H,8-9H2,1-2H3,(H,22,24)/t11-/m0/s1.
What are the key properties of (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione?
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 395.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 51688966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).