4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid

C18H20N4O4 — CID 135489511

IUPAC4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)c1[nH]nc2c1c(=O)[nH]c1cc(NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C18H20N4O4/c1-18(2,3)16-14-15(21-22-16)10-5-4-9(8-11(10)20-17(14)26)19-12(23)6-7-13(24)25/h4-5,8H,6-7H2,1-3H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)
InChIKeyULNIMKDCYUECQM-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.51
Rot. Bonds4

About 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid

4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid (PubChem CID 135489511) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid
PubChem CID135489511
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid
SMILESCC(C)(C)c1[nH]nc2c1c(=O)[nH]c1cc(NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C18H20N4O4/c1-18(2,3)16-14-15(21-22-16)10-5-4-9(8-11(10)20-17(14)26)19-12(23)6-7-13(24)25/h4-5,8H,6-7H2,1-3H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)
InChIKeyULNIMKDCYUECQM-UHFFFAOYSA-N
XLogP2.51
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

7-amino-3-tert-butyl-2,5-dihydropyrazolo[4,3-c]quinolin-4-one
CID 135446126
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
ethane;4-oxo-4-[(4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaen-13-yl)amino]butanoic acid
CID 142046963
N-(3-amino-4-oxo-2-phenyl-5H-pyrazolo[4,3-c]quinolin-7-yl)-2-(diethylamino)acetamide
CID 136624521
3-(4-tert-butylphenyl)-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanamide
CID 17466693
3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-3-oxopropanoic acid
CID 62231775
N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
CID 61251536
3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide
CID 58780828
4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 139794668
4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 42655821
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid (CID 135489511) is 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid is CC(C)(C)c1[nH]nc2c1c(=O)[nH]c1cc(NC(=O)CCC(=O)O)ccc12.
What is the InChIKey of 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is ULNIMKDCYUECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-18(2,3)16-14-15(21-22-16)10-5-4-9(8-11(10)20-17(14)26)19-12(23)6-7-13(24)25/h4-5,8H,6-7H2,1-3H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25).
What are the key properties of 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid?
4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-4-oxo-2,5-dihydropyrazolo[4,3-c]quinolin-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 135489511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).