(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one

C30H29NO6 — CID 27881399

IUPAC(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H29NO6/c1-16-5-7-17(8-6-16)28-20-13-24-25(37-15-36-24)14-21(20)31-22-9-18(10-23(32)29(22)28)19-11-26(33-2)30(35-4)27(12-19)34-3/h5-8,11-14,18,28,31H,9-10,15H2,1-4H3/t18-,28+/m1/s1
InChIKeyQFBSGLBMYKGSRS-WRHNGFHOSA-N
MW499.56 g/mol
LogP5.71
Rot. Bonds5

About (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one

(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27881399) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27881399
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H29NO6/c1-16-5-7-17(8-6-16)28-20-13-24-25(37-15-36-24)14-21(20)31-22-9-18(10-23(32)29(22)28)19-11-26(33-2)30(35-4)27(12-19)34-3/h5-8,11-14,18,28,31H,9-10,15H2,1-4H3/t18-,28+/m1/s1
InChIKeyQFBSGLBMYKGSRS-WRHNGFHOSA-N
XLogP5.71
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one with MolForge

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Related Compounds

(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
(6S,9S)-6-(6-chloro-1,3-benzodioxol-5-yl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485336
8-(3,4,5-trimethoxyphenyl)-12,14-dioxa-5-thia-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 18549638
(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879134
(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879540
8-(3-hydroxy-4,5-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593252
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 42549341
(10S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879559
3-methyl-9-phenyl-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6737714
(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (CID 27881399) is (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC.
What is the InChIKey of (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is QFBSGLBMYKGSRS-WRHNGFHOSA-N. The full InChI is InChI=1S/C30H29NO6/c1-16-5-7-17(8-6-16)28-20-13-24-25(37-15-36-24)14-21(20)31-22-9-18(10-23(32)29(22)28)19-11-26(33-2)30(35-4)27(12-19)34-3/h5-8,11-14,18,28,31H,9-10,15H2,1-4H3/t18-,28+/m1/s1.
What are the key properties of (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 499.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27881399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).