2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid

C34H39N3O4 — CID 169213685

IUPAC2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid
SMILESCCCCCCCCCCCc1cccc2c(-c3cccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)c3)cncc12
InChIInChI=1S/C34H39N3O4/c1-2-3-4-5-6-7-8-9-10-13-25-14-12-17-29-30(25)21-35-22-31(29)26-15-11-16-27(20-26)34(41)36-28-18-19-32(38)37(23-28)24-33(39)40/h11-12,14-23H,2-10,13,24H2,1H3,(H,36,41)(H,39,40)
InChIKeyWSICNSAJUMNRCG-UHFFFAOYSA-N
MW553.70 g/mol
LogP7.47
Rot. Bonds15

About 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid

2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid (PubChem CID 169213685) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid
PubChem CID169213685
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Name2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid
SMILESCCCCCCCCCCCc1cccc2c(-c3cccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)c3)cncc12
InChIInChI=1S/C34H39N3O4/c1-2-3-4-5-6-7-8-9-10-13-25-14-12-17-29-30(25)21-35-22-31(29)26-15-11-16-27(20-26)34(41)36-28-18-19-32(38)37(23-28)24-33(39)40/h11-12,14-23H,2-10,13,24H2,1H3,(H,36,41)(H,39,40)
InChIKeyWSICNSAJUMNRCG-UHFFFAOYSA-N
XLogP7.47
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid with MolForge

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Related Compounds

2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169213684
9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid
CID 169214453
2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 176801897
ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
CID 170273025
2-[5-[[4-methyl-3-(4-methylphenyl)benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169214363
2-[2-oxo-5-[(4-pyridin-3-ylisoquinolin-1-yl)amino]-1-pyridinyl]acetic acid
CID 169214028
3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)benzamide
CID 47255035
N-(3-isoquinolin-4-ylphenyl)-5-phenylpyridine-3-carboxamide
CID 141273596
4-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-3-fluorobenzamide
CID 62677966
2-[5-[(4-fluorophenyl)carbamoyl]-2-oxo-1-pyridinyl]acetic acid
CID 110082545
2-[5-[(4-bromo-3-methylphenyl)carbamoyl]-2-oxo-1-pyridinyl]acetic acid
CID 112707571
2-[5-[3-[5-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-3-[5-[1-[4-[[1-(carboxymethyl)-6-oxo-3-pyridinyl]carbamoyl]-2-phenylphenyl]ethyl]-3-pyridinyl]-2-ethyl-N-(4-propan-2-ylphenyl)sulfonylanilino]propanoylamino]-2-oxo-1-pyridinyl]acetic acid
CID 169214395

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid (CID 169213685) is 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid is CCCCCCCCCCCc1cccc2c(-c3cccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)c3)cncc12.
What is the InChIKey of 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid?
The InChIKey is WSICNSAJUMNRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-2-3-4-5-6-7-8-9-10-13-25-14-12-17-29-30(25)21-35-22-31(29)26-15-11-16-27(20-26)34(41)36-28-18-19-32(38)37(23-28)24-33(39)40/h11-12,14-23H,2-10,13,24H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid?
2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid has a molecular weight of 553.70 g/mol, XLogP of 7.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid is sourced from PubChem (CID 169213685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).