(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C29H21NO4 — CID 23744608

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)c2ccc3ccccc3c2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C29H21NO4/c1-30-27(26(20-10-3-2-4-11-20)23-13-7-8-14-24(23)28(30)32)29(33)34-18-25(31)22-16-15-19-9-5-6-12-21(19)17-22/h2-17H,18H2,1H3
InChIKeyOEBDIIQICVRZLQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.40
Rot. Bonds5

About (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23744608) has the molecular formula C29H21NO4 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23744608
Molecular FormulaC29H21NO4
Molecular Weight447.49 g/mol
Exact Mass447.15
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)c2ccc3ccccc3c2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C29H21NO4/c1-30-27(26(20-10-3-2-4-11-20)23-13-7-8-14-24(23)28(30)32)29(33)34-18-25(31)22-16-15-19-9-5-6-12-21(19)17-22/h2-17H,18H2,1H3
InChIKeyOEBDIIQICVRZLQ-UHFFFAOYSA-N
XLogP5.40
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971846
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23860376
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23744608) is (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cn1c(C(=O)OCC(=O)c2ccc3ccccc3c2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is OEBDIIQICVRZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4/c1-30-27(26(20-10-3-2-4-11-20)23-13-7-8-14-24(23)28(30)32)29(33)34-18-25(31)22-16-15-19-9-5-6-12-21(19)17-22/h2-17H,18H2,1H3.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23744608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).