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

C26H24N2O3 — CID 144824512

IUPACN-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
SMILESCCc1cc2cccc(C#CCNC(=O)C3CCC(=O)C3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-2-21-16-19-9-6-8-18(10-7-15-27-25(30)20-13-14-23(29)17-20)24(19)26(31)28(21)22-11-4-3-5-12-22/h3-6,8-9,11-12,16,20H,2,13-15,17H2,1H3,(H,27,30)
InChIKeyJGNLNNPREWRGLD-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.39
Rot. Bonds4

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

N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide (PubChem CID 144824512) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
PubChem CID144824512
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC NameN-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
SMILESCCc1cc2cccc(C#CCNC(=O)C3CCC(=O)C3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-2-21-16-19-9-6-8-18(10-7-15-27-25(30)20-13-14-23(29)17-20)24(19)26(31)28(21)22-11-4-3-5-12-22/h3-6,8-9,11-12,16,20H,2,13-15,17H2,1H3,(H,27,30)
InChIKeyJGNLNNPREWRGLD-UHFFFAOYSA-N
XLogP3.39
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
CID 144825011
(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
CID 166669355
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
2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123445053
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]-3-oxocyclopentane-1-carboxamide?
The IUPAC name of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide (CID 144824512) is N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide?
The canonical SMILES for N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide is CCc1cc2cccc(C#CCNC(=O)C3CCC(=O)C3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide?
The InChIKey is JGNLNNPREWRGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-2-21-16-19-9-6-8-18(10-7-15-27-25(30)20-13-14-23(29)17-20)24(19)26(31)28(21)22-11-4-3-5-12-22/h3-6,8-9,11-12,16,20H,2,13-15,17H2,1H3,(H,27,30).
What are the key properties of N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide?
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 144824512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).