5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

C20H19NO7 — CID 162941357

IUPAC5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
SMILESCN1CCc2cc3c(cc2[C@H]1[C@H](O)c1ccc2c(c1C(=O)O)OCO2)OCO3
InChIInChI=1S/C20H19NO7/c1-21-5-4-10-6-14-15(27-8-26-14)7-12(10)17(21)18(22)11-2-3-13-19(28-9-25-13)16(11)20(23)24/h2-3,6-7,17-18,22H,4-5,8-9H2,1H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyWUOGMWBLNQGZRV-ZWKOTPCHSA-N
MW385.37 g/mol
LogP2.10
Rot. Bonds3

About 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid (PubChem CID 162941357) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID162941357
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
SMILESCN1CCc2cc3c(cc2[C@H]1[C@H](O)c1ccc2c(c1C(=O)O)OCO2)OCO3
InChIInChI=1S/C20H19NO7/c1-21-5-4-10-6-14-15(27-8-26-14)7-12(10)17(21)18(22)11-2-3-13-19(28-9-25-13)16(11)20(23)24/h2-3,6-7,17-18,22H,4-5,8-9H2,1H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyWUOGMWBLNQGZRV-ZWKOTPCHSA-N
XLogP2.10
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid with MolForge

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Related Compounds

(S)-(4-bromo-1,3-benzodioxol-5-yl)-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methanol
CID 10835893
6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid
CID 6453268
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169
6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 162812198
(24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
CID 118701136
24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
CID 601064
(1S,12S,13S,23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 125180753
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,23-diol
CID 3637402
4-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol
CID 22294346
5-iodo-1,3-benzodioxole-4-carboxylic acid
CID 53382439
(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 11070427
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid (CID 162941357) is 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid is CN1CCc2cc3c(cc2[C@H]1[C@H](O)c1ccc2c(c1C(=O)O)OCO2)OCO3.
What is the InChIKey of 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is WUOGMWBLNQGZRV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19NO7/c1-21-5-4-10-6-14-15(27-8-26-14)7-12(10)17(21)18(22)11-2-3-13-19(28-9-25-13)16(11)20(23)24/h2-3,6-7,17-18,22H,4-5,8-9H2,1H3,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid?
5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-hydroxy-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 162941357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).