2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

C29H30N4O4 — CID 169213684

IUPAC2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
SMILESNCCCCCCc1ccc2c(-c3cccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)c3)cncc2c1
InChIInChI=1S/C29H30N4O4/c30-13-4-2-1-3-6-20-9-11-25-23(14-20)16-31-17-26(25)21-7-5-8-22(15-21)29(37)32-24-10-12-27(34)33(18-24)19-28(35)36/h5,7-12,14-18H,1-4,6,13,19,30H2,(H,32,37)(H,35,36)
InChIKeySCQUCCYIRITAQF-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.46
Rot. Bonds11

About 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 169213684) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
PubChem CID169213684
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
SMILESNCCCCCCc1ccc2c(-c3cccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)c3)cncc2c1
InChIInChI=1S/C29H30N4O4/c30-13-4-2-1-3-6-20-9-11-25-23(14-20)16-31-17-26(25)21-7-5-8-22(15-21)29(37)32-24-10-12-27(34)33(18-24)19-28(35)36/h5,7-12,14-18H,1-4,6,13,19,30H2,(H,32,37)(H,35,36)
InChIKeySCQUCCYIRITAQF-UHFFFAOYSA-N
XLogP4.46
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid
CID 169214453
2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid
CID 169213685
ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
CID 170273025
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
2-[5-[[4-methyl-3-(4-methylphenyl)benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169214363
N-(3-isoquinolin-4-ylphenyl)-5-phenylpyridine-3-carboxamide
CID 141273596
2-[2-oxo-5-[(4-pyridin-3-ylisoquinolin-1-yl)amino]-1-pyridinyl]acetic acid
CID 169214028
2-[5-[(4-fluorophenyl)carbamoyl]-2-oxo-1-pyridinyl]acetic acid
CID 110082545
ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214939
3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)benzamide
CID 47255035
3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide
CID 18007716
2-[5-[(4-bromo-3-methylphenyl)carbamoyl]-2-oxo-1-pyridinyl]acetic acid
CID 112707571

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 169213684) is 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is NCCCCCCc1ccc2c(-c3cccc(C(=O)Nc4ccc(=O)n(CC(=O)O)c4)c3)cncc2c1.
What is the InChIKey of 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is SCQUCCYIRITAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c30-13-4-2-1-3-6-20-9-11-25-23(14-20)16-31-17-26(25)21-7-5-8-22(15-21)29(37)32-24-10-12-27(34)33(18-24)19-28(35)36/h5,7-12,14-18H,1-4,6,13,19,30H2,(H,32,37)(H,35,36).
What are the key properties of 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 498.58 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 169213684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).