(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'}

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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).