5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one

C25H30N2O6 — CID 3049605

IUPAC5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESC#CCOc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2
InChIInChI=1S/C25H30N2O6/c1-4-13-32-22-9-8-20(19-6-10-24(29)27-25(19)22)33-16-18(28)15-26-12-11-17-5-7-21(30-2)23(14-17)31-3/h1,5,7-9,14,18,26,28H,6,10-13,15-16H2,2-3H3,(H,27,29)
InChIKeyIECHFDQQFHBVTC-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.17
Rot. Bonds12

About 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 3049605) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID3049605
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESC#CCOc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2
InChIInChI=1S/C25H30N2O6/c1-4-13-32-22-9-8-20(19-6-10-24(29)27-25(19)22)33-16-18(28)15-26-12-11-17-5-7-21(30-2)23(14-17)31-3/h1,5,7-9,14,18,26,28H,6,10-13,15-16H2,2-3H3,(H,27,29)
InChIKeyIECHFDQQFHBVTC-UHFFFAOYSA-N
XLogP2.17
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one 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-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one (CID 3049605) is 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one is C#CCOc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2.
What is the InChIKey of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IECHFDQQFHBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-13-32-22-9-8-20(19-6-10-24(29)27-25(19)22)33-16-18(28)15-26-12-11-17-5-7-21(30-2)23(14-17)31-3/h1,5,7-9,14,18,26,28H,6,10-13,15-16H2,2-3H3,(H,27,29).
What are the key properties of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 454.52 g/mol, XLogP of 2.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 3049605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).