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

C23H23NO5 — CID 27879540

IUPAC(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)ccc1O
InChIInChI=1S/C23H23NO5/c1-23(2)9-15-22(17(26)10-23)21(12-4-5-16(25)18(6-12)27-3)13-7-19-20(29-11-28-19)8-14(13)24-15/h4-8,21,24-25H,9-11H2,1-3H3/t21-/m0/s1
InChIKeyJUXNIMCVZILITM-NRFANRHFSA-N
MW393.44 g/mol
LogP4.33
Rot. Bonds2

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

(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27879540) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27879540
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)ccc1O
InChIInChI=1S/C23H23NO5/c1-23(2)9-15-22(17(26)10-23)21(12-4-5-16(25)18(6-12)27-3)13-7-19-20(29-11-28-19)8-14(13)24-15/h4-8,21,24-25H,9-11H2,1-3H3/t21-/m0/s1
InChIKeyJUXNIMCVZILITM-NRFANRHFSA-N
XLogP4.33
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one with MolForge

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Related Compounds

(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
(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-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(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-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
(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
(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135904121
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
(6S)-6-(4-hydroxy-3-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1081460

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (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) is (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one is COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)ccc1O.
What is the InChIKey of (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is JUXNIMCVZILITM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23NO5/c1-23(2)9-15-22(17(26)10-23)21(12-4-5-16(25)18(6-12)27-3)13-7-19-20(29-11-28-19)8-14(13)24-15/h4-8,21,24-25H,9-11H2,1-3H3/t21-/m0/s1.
What are the key properties of (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 393.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27879540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).