2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

C29H20N2O4 — CID 70691973

IUPAC2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ccccc12
InChIInChI=1S/C29H20N2O4/c32-26(33)16-22-17-30-27(25-8-4-3-7-24(22)25)28(34)19-11-13-23(14-12-19)31-29(35)21-10-9-18-5-1-2-6-20(18)15-21/h1-15,17H,16H2,(H,31,35)(H,32,33)
InChIKeyFBTIRMWQWDLWRL-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.50
Rot. Bonds6

About 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70691973) has the molecular formula C29H20N2O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70691973
Molecular FormulaC29H20N2O4
Molecular Weight460.49 g/mol
Exact Mass460.14
IUPAC Name2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ccccc12
InChIInChI=1S/C29H20N2O4/c32-26(33)16-22-17-30-27(25-8-4-3-7-24(22)25)28(34)19-11-13-23(14-12-19)31-29(35)21-10-9-18-5-1-2-6-20(18)15-21/h1-15,17H,16H2,(H,31,35)(H,32,33)
InChIKeyFBTIRMWQWDLWRL-UHFFFAOYSA-N
XLogP5.50
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 72736517
2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 70681415
2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 72737020
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
N-[6-[4-(phenylcarbamoyl)phenyl]-3-pyridinyl]naphthalene-2-carboxamide
CID 170421570
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
CID 67008150
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid
CID 46700947
2-[2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
CID 59514520
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548
N-naphthalen-2-yl-6-[5-(naphthalen-2-ylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 170421565
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-(2-phenoxypyrimidin-5-yl)naphthalene-2-carboxamide
CID 122302221

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (CID 70691973) is 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is FBTIRMWQWDLWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O4/c32-26(33)16-22-17-30-27(25-8-4-3-7-24(22)25)28(34)19-11-13-23(14-12-19)31-29(35)21-10-9-18-5-1-2-6-20(18)15-21/h1-15,17H,16H2,(H,31,35)(H,32,33).
What are the key properties of 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70691973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).