4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid

C24H27N3O5 — CID 139421852

IUPAC4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(NC(=O)C3=CC=CCC(O)=C3)C(C)C)c2c(N)c1C(=O)O
InChIInChI=1S/C24H27N3O5/c1-13(2)18(27-23(29)15-7-4-5-8-16(28)11-15)12-32-19-10-6-9-17-21(19)22(25)20(24(30)31)14(3)26-17/h4-7,9-11,13,18,28H,8,12H2,1-3H3,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyMTBANHPLYLEVNN-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.67
Rot. Bonds7

About 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 139421852) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID139421852
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(NC(=O)C3=CC=CCC(O)=C3)C(C)C)c2c(N)c1C(=O)O
InChIInChI=1S/C24H27N3O5/c1-13(2)18(27-23(29)15-7-4-5-8-16(28)11-15)12-32-19-10-6-9-17-21(19)22(25)20(24(30)31)14(3)26-17/h4-7,9-11,13,18,28H,8,12H2,1-3H3,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyMTBANHPLYLEVNN-UHFFFAOYSA-N
XLogP3.67
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid with MolForge

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Related Compounds

SR 2640
CID 128355
4-Amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquinoline-3-carboxylic acid
CID 66746559
4-Acridinecarboxamide, 9-amino-N-(2-(dimethylamino)ethyl)-1-methoxy-
CID 150543
2-methoxy-4-[(5-oxo-2-phenyl-7,8-dihydro-6H-1,6-naphthyridin-4-yl)amino]benzoic acid
CID 53494261
methyl 4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53494668
4-hydroxy-3-[3-[4-(3-methoxyanilino)-5-oxo-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoic acid
CID 53494798
4-Acridinecarboxamide, 9-amino-N-(2-(dimethylamino)ethyl)-8-methoxy-
CID 150541
[1-methyl-3-(propan-2-ylcarbamoyl)quinolin-1-ium-5-yl] N,N-dimethylcarbamate iodide
CID 145949235
Methyl 2-[[5-(dimethylcarbamoyloxy)-1-methylquinolin-1-ium-3-carbonyl]amino]acetate iodide
CID 145954109
[3-[2-(2-hydroxyethoxy)ethylcarbamoyl]-1-methylquinolin-1-ium-5-yl] N,N-dimethylcarbamate;methyl sulfate
CID 145956411
[3-(2-methoxyethylcarbamoyl)-1-methylquinolin-1-ium-5-yl] N,N-dimethylcarbamate iodide
CID 145972199
7-methoxy-N-[(3S)-oxolan-3-yl]quinoline-3-carboxamide
CID 155555774

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid (CID 139421852) is 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(NC(=O)C3=CC=CCC(O)=C3)C(C)C)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is MTBANHPLYLEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-13(2)18(27-23(29)15-7-4-5-8-16(28)11-15)12-32-19-10-6-9-17-21(19)22(25)20(24(30)31)14(3)26-17/h4-7,9-11,13,18,28H,8,12H2,1-3H3,(H2,25,26)(H,27,29)(H,30,31).
What are the key properties of 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[(6-hydroxycyclohepta-1,3,6-triene-1-carbonyl)amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 139421852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).