3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one

C20H19NO6 — CID 605278

IUPAC3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
SMILESCOc1c(O)ccc2c1C(=O)C1(c3cc4c(cc3CCN1C)OCO4)C2O
InChIInChI=1S/C20H19NO6/c1-21-6-5-10-7-14-15(27-9-26-14)8-12(10)20(21)18(23)11-3-4-13(22)17(25-2)16(11)19(20)24/h3-4,7-8,18,22-23H,5-6,9H2,1-2H3
InChIKeyUBOVIGNJVWQQBI-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.74
Rot. Bonds1

About 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one

3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one (PubChem CID 605278) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one.

Molecular Properties

Compound Name3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
PubChem CID605278
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
SMILESCOc1c(O)ccc2c1C(=O)C1(c3cc4c(cc3CCN1C)OCO4)C2O
InChIInChI=1S/C20H19NO6/c1-21-6-5-10-7-14-15(27-9-26-14)8-12(10)20(21)18(23)11-3-4-13(22)17(25-2)16(11)19(20)24/h3-4,7-8,18,22-23H,5-6,9H2,1-2H3
InChIKeyUBOVIGNJVWQQBI-UHFFFAOYSA-N
XLogP1.74
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 11731733
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate
CID 23263966
2,3-dihydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one
CID 14355598
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
(1R,2S)-4,5-dimethoxy-3-methylidenespiro[1H-indene-2,5'-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinoline]-1-ol
CID 23259359
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
(12S)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene-11-carbaldehyde
CID 15286731
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one?
The IUPAC name of 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one (CID 605278) is 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one.
What is the SMILES notation for 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one?
The canonical SMILES for 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one is COc1c(O)ccc2c1C(=O)C1(c3cc4c(cc3CCN1C)OCO4)C2O.
What is the InChIKey of 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one?
The InChIKey is UBOVIGNJVWQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-21-6-5-10-7-14-15(27-9-26-14)8-12(10)20(21)18(23)11-3-4-13(22)17(25-2)16(11)19(20)24/h3-4,7-8,18,22-23H,5-6,9H2,1-2H3.
What are the key properties of 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one?
3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one has a molecular weight of 369.37 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one is sourced from PubChem (CID 605278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).