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

C29H20N2O4 — CID 72736517

IUPAC2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C29H20N2O4/c32-26(33)16-20-17-30-27(24-10-4-3-9-23(20)24)28(34)19-12-14-21(15-13-19)31-29(35)25-11-5-7-18-6-1-2-8-22(18)25/h1-15,17H,16H2,(H,31,35)(H,32,33)
InChIKeyVFRWDFKXJUFVQT-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.50
Rot. Bonds6

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

2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72736517) has the molecular formula C29H20N2O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72736517
Molecular FormulaC29H20N2O4
Molecular Weight460.49 g/mol
Exact Mass460.14
IUPAC Name2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C29H20N2O4/c32-26(33)16-20-17-30-27(24-10-4-3-9-23(20)24)28(34)19-12-14-21(15-13-19)31-29(35)25-11-5-7-18-6-1-2-8-22(18)25/h1-15,17H,16H2,(H,31,35)(H,32,33)
InChIKeyVFRWDFKXJUFVQT-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-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 70691973
2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 70681415
6-[4-(naphthalene-1-carbonylamino)phenyl]-N-phenylpyridine-3-carboxamide
CID 170421908
N-[6-(4-benzamidophenyl)-3-pyridinyl]naphthalene-1-carboxamide
CID 170422622
N-(6-anilino-3-pyridinyl)naphthalene-1-carboxamide
CID 110178232
N-(4-iodophenyl)naphthalene-1-carboxamide
CID 1019200
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
CID 67008150
N-[4-(2-phenylethenyl)phenyl]naphthalene-1-carboxamide
CID 23853473
N-(4-phenylmethoxyphenyl)naphthalene-1-carboxamide
CID 1336313
N-[4-[(2-methylphenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 2988389
N-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalene-1-carboxamide
CID 2986145
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid (CID 72736517) is 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is VFRWDFKXJUFVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O4/c32-26(33)16-20-17-30-27(24-10-4-3-9-23(20)24)28(34)19-12-14-21(15-13-19)31-29(35)25-11-5-7-18-6-1-2-8-22(18)25/h1-15,17H,16H2,(H,31,35)(H,32,33).
What are the key properties of 2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-(naphthalene-1-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-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).