(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C22H23NO5 — CID 71573785

IUPAC(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1cc(C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc(OC)c1
InChIInChI=1S/C22H23NO5/c1-23-8-7-15-11-19-21(28-13-27-19)22(26-4)20(15)18(23)6-5-14-9-16(24-2)12-17(10-14)25-3/h9-12,18H,7-8,13H2,1-4H3/t18-/m1/s1
InChIKeyAWWPAWZHKJSHDB-GOSISDBHSA-N
MW381.43 g/mol
LogP3.02
Rot. Bonds3

About (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 71573785) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID71573785
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1cc(C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc(OC)c1
InChIInChI=1S/C22H23NO5/c1-23-8-7-15-11-19-21(28-13-27-19)22(26-4)20(15)18(23)6-5-14-9-16(24-2)12-17(10-14)25-3/h9-12,18H,7-8,13H2,1-4H3/t18-/m1/s1
InChIKeyAWWPAWZHKJSHDB-GOSISDBHSA-N
XLogP3.02
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573704
4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573705
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
5-[2-(2-chlorophenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 132549318
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
CID 4653391
5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 131664591
N-(2,5-dimethoxyphenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836411
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine
CID 163129247
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]phenyl]-N-oxidohydroxylamine
CID 163181090
N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide
CID 163129244
5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
CID 7079206
(8S,9S,13S,14S,17R)-3-methoxy-17-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163072642

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 71573785) is (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1cc(C#C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc(OC)c1.
What is the InChIKey of (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is AWWPAWZHKJSHDB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23NO5/c1-23-8-7-15-11-19-21(28-13-27-19)22(26-4)20(15)18(23)6-5-14-9-16(24-2)12-17(10-14)25-3/h9-12,18H,7-8,13H2,1-4H3/t18-/m1/s1.
What are the key properties of (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 381.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 71573785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).