4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid

C21H22N2O5 — CID 170679933

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H22N2O5/c1-21(2,3)28-20(27)22-16-12-14-6-4-5-7-17(14)23(18(16)24)15-10-8-13(9-11-15)19(25)26/h4-11,16H,12H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyHXAHRXPFBXUWOC-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.50
Rot. Bonds3

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid (PubChem CID 170679933) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
PubChem CID170679933
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H22N2O5/c1-21(2,3)28-20(27)22-16-12-14-6-4-5-7-17(14)23(18(16)24)15-10-8-13(9-11-15)19(25)26/h4-11,16H,12H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyHXAHRXPFBXUWOC-UHFFFAOYSA-N
XLogP3.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 22313500
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
N-[(4-bromophenyl)methyl]-2-methylpropan-2-amine;1-[4-[(tert-butylamino)methyl]phenyl]-3-methyl-3,4-dihydroquinolin-2-one;tert-butyl N-(3-oxo-2,4-dihydro-1H-naphthalen-2-yl)carbamate
CID 167590901
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 67664731
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 155189855
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
CID 91230280

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid (CID 170679933) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid is CC(C)(C)OC(=O)NC1Cc2ccccc2N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid?
The InChIKey is HXAHRXPFBXUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-21(2,3)28-20(27)22-16-12-14-6-4-5-7-17(14)23(18(16)24)15-10-8-13(9-11-15)19(25)26/h4-11,16H,12H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid is sourced from PubChem (CID 170679933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).