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

C25H24N2O3 — CID 166669355

IUPAC(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
SMILESCCc1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-2-20-17-19-10-6-9-18(11-7-15-26-24(28)22-14-8-16-30-22)23(19)25(29)27(20)21-12-4-3-5-13-21/h3-6,9-10,12-13,17,22H,2,8,14-16H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyRJENSIJPTWZRPI-JOCHJYFZSA-N
MW400.48 g/mol
LogP3.20
Rot. Bonds4

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

(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide (PubChem CID 166669355) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
PubChem CID166669355
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
SMILESCCc1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-2-20-17-19-10-6-9-18(11-7-15-26-24(28)22-14-8-16-30-22)23(19)25(29)27(20)21-12-4-3-5-13-21/h3-6,9-10,12-13,17,22H,2,8,14-16H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyRJENSIJPTWZRPI-JOCHJYFZSA-N
XLogP3.20
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide with MolForge

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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
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
CID 144824512
7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 118004093
7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 118032120
3-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004154
3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118003663
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003526
7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide
CID 163836071
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;methane
CID 159495085
7-methyl-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 118031978
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 123342284

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide (CID 166669355) is (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide is CCc1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide?
The InChIKey is RJENSIJPTWZRPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-20-17-19-10-6-9-18(11-7-15-26-24(28)22-14-8-16-30-22)23(19)25(29)27(20)21-12-4-3-5-13-21/h3-6,9-10,12-13,17,22H,2,8,14-16H2,1H3,(H,26,28)/t22-/m1/s1.
What are the key properties of (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide?
(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide is sourced from PubChem (CID 166669355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).