(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

C19H18BrNO5 — CID 10835893

IUPAC(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
SMILESCN1CCc2cc3c(cc2[C@@H]1[C@@H](O)c1ccc2c(c1Br)OCO2)OCO3
InChIInChI=1S/C19H18BrNO5/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18(22)11-2-3-13-19(16(11)20)26-9-23-13/h2-3,6-7,17-18,22H,4-5,8-9H2,1H3/t17-,18+/m1/s1
InChIKeyKJOZYBBISBSESW-MSOLQXFVSA-N
MW420.26 g/mol
LogP3.17
Rot. Bonds2

About (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

(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 (PubChem CID 10835893) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10835893
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name(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
SMILESCN1CCc2cc3c(cc2[C@@H]1[C@@H](O)c1ccc2c(c1Br)OCO2)OCO3
InChIInChI=1S/C19H18BrNO5/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18(22)11-2-3-13-19(16(11)20)26-9-23-13/h2-3,6-7,17-18,22H,4-5,8-9H2,1H3/t17-,18+/m1/s1
InChIKeyKJOZYBBISBSESW-MSOLQXFVSA-N
XLogP3.17
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 11070427
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-[(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
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
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
4-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol
CID 22294346
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCc2cc3c(cc2[C@@H]1[C@@H](O)c1ccc2c(c1Br)OCO2)OCO3.
What is the InChIKey of (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?
The InChIKey is KJOZYBBISBSESW-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18(22)11-2-3-13-19(16(11)20)26-9-23-13/h2-3,6-7,17-18,22H,4-5,8-9H2,1H3/t17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.26 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10835893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).