2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid

C23H25N3O4 — CID 139998712

IUPAC2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid
SMILESCc1ccc2c(C(=O)O)ccc(CN(Cc3ccccn3)C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H25N3O4/c1-15-8-10-18-19(21(27)28)11-9-16(20(18)25-15)13-26(22(29)30-23(2,3)4)14-17-7-5-6-12-24-17/h5-12H,13-14H2,1-4H3,(H,27,28)
InChIKeyIAYACIWJRXDFGK-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.57
Rot. Bonds5

About 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid

2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid (PubChem CID 139998712) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid
PubChem CID139998712
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid
SMILESCc1ccc2c(C(=O)O)ccc(CN(Cc3ccccn3)C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H25N3O4/c1-15-8-10-18-19(21(27)28)11-9-16(20(18)25-15)13-26(22(29)30-23(2,3)4)14-17-7-5-6-12-24-17/h5-12H,13-14H2,1-4H3,(H,27,28)
InChIKeyIAYACIWJRXDFGK-UHFFFAOYSA-N
XLogP4.57
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-2-(2-pyridin-2-ylethoxy)pyridine-3-carboxylic acid
CID 62701733
tert-butyl N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]carbamate
CID 113055221
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-(naphthalen-1-ylmethyl)carbamate
CID 141041485
2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 46982647
tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate
CID 23248044
[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-1-yl] formate
CID 87926639
5-methyl-2-(pyridin-2-ylmethyl)benzoic acid
CID 81111725
2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
tert-butyl N-benzyl-N-[(8-hydroxy-3,4-dimethylquinolin-2-yl)methyl]carbamate
CID 135053090
2-(2-pyridin-2-ylethyl)benzoic acid;hydrochloride
CID 45075115
2-[bis[2-[(1-carboxy-2,2-dimethylpropyl)-(pyridin-2-ylmethyl)amino]ethyl]amino]-3,3-dimethylbutanoic acid
CID 67876128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid?
The IUPAC name of 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid (CID 139998712) is 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid.
What is the SMILES notation for 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid?
The canonical SMILES for 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid is Cc1ccc2c(C(=O)O)ccc(CN(Cc3ccccn3)C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid?
The InChIKey is IAYACIWJRXDFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-8-10-18-19(21(27)28)11-9-16(20(18)25-15)13-26(22(29)30-23(2,3)4)14-17-7-5-6-12-24-17/h5-12H,13-14H2,1-4H3,(H,27,28).
What are the key properties of 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid?
2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[[(2-methylpropan-2-yl)oxycarbonyl-(pyridin-2-ylmethyl)amino]methyl]quinoline-5-carboxylic acid is sourced from PubChem (CID 139998712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).