(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one

C25H27NO6 — CID 42549341

IUPAC(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-25(2)10-16-22(17(27)11-25)21(13-6-7-18(28-3)24(30-5)23(13)29-4)14-8-19-20(32-12-31-19)9-15(14)26-16/h6-9,21,26H,10-12H2,1-5H3/t21-/m1/s1
InChIKeyWLFDLQSEKDBNFQ-OAQYLSRUSA-N
MW437.49 g/mol
LogP4.64
Rot. Bonds4

About (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one

(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 42549341) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID42549341
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1OC
InChIInChI=1S/C25H27NO6/c1-25(2)10-16-22(17(27)11-25)21(13-6-7-18(28-3)24(30-5)23(13)29-4)14-8-19-20(32-12-31-19)9-15(14)26-16/h6-9,21,26H,10-12H2,1-5H3/t21-/m1/s1
InChIKeyWLFDLQSEKDBNFQ-OAQYLSRUSA-N
XLogP4.64
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553
(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
(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
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 7080937
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
2-[2-[(10S)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydro-[1,3]dioxolo[4,5-b]acridin-10-yl]phenoxy]acetic acid
CID 27879609
(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879470
(10S)-10-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879535
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788

Frequently Asked Questions

What is the IUPAC name of (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (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) is (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1OC.
What is the InChIKey of (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is WLFDLQSEKDBNFQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27NO6/c1-25(2)10-16-22(17(27)11-25)21(13-6-7-18(28-3)24(30-5)23(13)29-4)14-8-19-20(32-12-31-19)9-15(14)26-16/h6-9,21,26H,10-12H2,1-5H3/t21-/m1/s1.
What are the key properties of (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 437.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 42549341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).