N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide

C25H22N2O4 — CID 144825011

IUPACN-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
SMILESCCc1cc2cccc(C#CCNC(=O)C3CCC(=O)O3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-2-19-16-18-9-6-8-17(10-7-15-26-24(29)21-13-14-22(28)31-21)23(18)25(30)27(19)20-11-4-3-5-12-20/h3-6,8-9,11-12,16,21H,2,13-15H2,1H3,(H,26,29)
InChIKeyDLZSFRHNMPNODY-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.73
Rot. Bonds4

About N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide

N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide (PubChem CID 144825011) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
PubChem CID144825011
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
SMILESCCc1cc2cccc(C#CCNC(=O)C3CCC(=O)O3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-2-19-16-18-9-6-8-17(10-7-15-26-24(29)21-13-14-22(28)31-21)23(18)25(30)27(19)20-11-4-3-5-12-20/h3-6,8-9,11-12,16,21H,2,13-15H2,1H3,(H,26,29)
InChIKeyDLZSFRHNMPNODY-UHFFFAOYSA-N
XLogP2.73
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
CID 166669355
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
CID 144824512
2-methyl-N-[(1S)-1-[1-oxo-8-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031665
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
2-methyl-N-[(1S)-1-[1-oxo-8-[3-[(3-oxocyclopentanecarbonyl)amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-8-[4-[[(2R)-5-oxooxolane-2-carbonyl]amino]but-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162056614
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 167067236
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824660
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144926665

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide?
The IUPAC name of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide (CID 144825011) is N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide.
What is the SMILES notation for N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide?
The canonical SMILES for N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide is CCc1cc2cccc(C#CCNC(=O)C3CCC(=O)O3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide?
The InChIKey is DLZSFRHNMPNODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-2-19-16-18-9-6-8-17(10-7-15-26-24(29)21-13-14-22(28)31-21)23(18)25(30)27(19)20-11-4-3-5-12-20/h3-6,8-9,11-12,16,21H,2,13-15H2,1H3,(H,26,29).
What are the key properties of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide?
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 144825011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).