5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride

C25H29Cl2NO4 — CID 52993787

IUPAC5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
SMILESCOc1c2c(cc3c1C(C#CCOc1cc(C)c(Cl)cc1C(C)C)N(C)CC3)OCO2.Cl
InChIInChI=1S/C25H28ClNO4.ClH/c1-15(2)18-13-19(26)16(3)11-21(18)29-10-6-7-20-23-17(8-9-27(20)4)12-22-24(25(23)28-5)31-14-30-22;/h11-13,15,20H,8-10,14H2,1-5H3;1H
InChIKeyJEUWHFGRLWVPLH-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.54
Rot. Bonds4

About 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride

5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride (PubChem CID 52993787) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
PubChem CID52993787
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Name5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
SMILESCOc1c2c(cc3c1C(C#CCOc1cc(C)c(Cl)cc1C(C)C)N(C)CC3)OCO2.Cl
InChIInChI=1S/C25H28ClNO4.ClH/c1-15(2)18-13-19(26)16(3)11-21(18)29-10-6-7-20-23-17(8-9-27(20)4)12-22-24(25(23)28-5)31-14-30-22;/h11-13,15,20H,8-10,14H2,1-5H3;1H
InChIKeyJEUWHFGRLWVPLH-UHFFFAOYSA-N
XLogP5.54
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The IUPAC name of 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride (CID 52993787) is 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride.
What is the SMILES notation for 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The canonical SMILES for 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride is COc1c2c(cc3c1C(C#CCOc1cc(C)c(Cl)cc1C(C)C)N(C)CC3)OCO2.Cl.
What is the InChIKey of 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
The InChIKey is JEUWHFGRLWVPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4.ClH/c1-15(2)18-13-19(26)16(3)11-21(18)29-10-6-7-20-23-17(8-9-27(20)4)12-22-24(25(23)28-5)31-14-30-22;/h11-13,15,20H,8-10,14H2,1-5H3;1H.
What are the key properties of 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride?
5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride has a molecular weight of 478.42 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride is sourced from PubChem (CID 52993787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).