pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

C22H23NO4 — CID 53092757

IUPACpentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCCCCOC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H23NO4/c1-3-4-7-13-27-22(25)20-15-23(16-9-8-10-17(14-16)26-2)21(24)19-12-6-5-11-18(19)20/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3
InChIKeyFQYNUMFRGMYYQN-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.35
Rot. Bonds7

About pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092757) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namepentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092757
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namepentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCCCCOC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C22H23NO4/c1-3-4-7-13-27-22(25)20-15-23(16-9-8-10-17(14-16)26-2)21(24)19-12-6-5-11-18(19)20/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3
InChIKeyFQYNUMFRGMYYQN-UHFFFAOYSA-N
XLogP4.35
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549816
(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092867
methane;pentyl 3-methoxybenzoate
CID 175424879
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
(4-propoxyphenyl) 1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 53092886
pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391481
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
2-(3-methoxyphenyl)-1-oxo-N-(1,3-thiazol-2-yl)isoquinoline-4-carboxamide
CID 126459305
2-(3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 22549822
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (CID 53092757) is pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is CCCCCOC(=O)c1cn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is FQYNUMFRGMYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-4-7-13-27-22(25)20-15-23(16-9-8-10-17(14-16)26-2)21(24)19-12-6-5-11-18(19)20/h5-6,8-12,14-15H,3-4,7,13H2,1-2H3.
What are the key properties of pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).