4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid

C19H22N4O3 — CID 653460

IUPAC4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
InChIInChI=1S/C19H22N4O3/c1-12-8-13(2)15-10-14(11-20)19(23-16(15)9-12)22-7-3-6-21-17(24)4-5-18(25)26/h8-10H,3-7H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZCHWJXNWZFKCGU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.51
Rot. Bonds8

About 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid

4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid (PubChem CID 653460) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid
PubChem CID653460
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
InChIInChI=1S/C19H22N4O3/c1-12-8-13(2)15-10-14(11-20)19(23-16(15)9-12)22-7-3-6-21-17(24)4-5-18(25)26/h8-10H,3-7H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZCHWJXNWZFKCGU-UHFFFAOYSA-N
XLogP2.51
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid (CID 653460) is 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid is Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1.
What is the InChIKey of 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid?
The InChIKey is ZCHWJXNWZFKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-8-13(2)15-10-14(11-20)19(23-16(15)9-12)22-7-3-6-21-17(24)4-5-18(25)26/h8-10H,3-7H2,1-2H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid?
4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 653460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).