2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride

C24H26ClN5O3 — CID 71449271

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H25N5O3.ClH/c1-27-19-10-9-16(23(31)32)12-18(19)20-21(22(27)30)29(13-15-6-3-2-4-7-15)24(26-20)28-11-5-8-17(25)14-28;/h2-4,6-7,9-10,12,17H,5,8,11,13-14,25H2,1H3,(H,31,32);1H/t17-;/m1./s1
InChIKeyJWAPCGLWAYPRKO-UNTBIKODSA-N
MW467.96 g/mol
LogP2.98
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride

2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride (PubChem CID 71449271) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
PubChem CID71449271
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H25N5O3.ClH/c1-27-19-10-9-16(23(31)32)12-18(19)20-21(22(27)30)29(13-15-6-3-2-4-7-15)24(26-20)28-11-5-8-17(25)14-28;/h2-4,6-7,9-10,12,17H,5,8,11,13-14,25H2,1H3,(H,31,32);1H/t17-;/m1./s1
InChIKeyJWAPCGLWAYPRKO-UNTBIKODSA-N
XLogP2.98
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;hydrochloride
CID 71460081
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;hydrochloride
CID 71461809
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
CID 69438264
2-Amino-4-[4-(2-butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11340575
4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-2-methylamino-quinoline-3-carboxylic acid
CID 11351776
4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-2-propylamino-quinoline-3-carboxylic acid
CID 11352388
2-Amino-4-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11476484
2-Amino-4-[4-(5,7-dimethyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 44320509
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
CID 71449261
2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-methoxyphenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
CID 71449263
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxamide;hydrochloride
CID 71449267
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
CID 71449268

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride (CID 71449271) is 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride is Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The InChIKey is JWAPCGLWAYPRKO-UNTBIKODSA-N. The full InChI is InChI=1S/C24H25N5O3.ClH/c1-27-19-10-9-16(23(31)32)12-18(19)20-21(22(27)30)29(13-15-6-3-2-4-7-15)24(26-20)28-11-5-8-17(25)14-28;/h2-4,6-7,9-10,12,17H,5,8,11,13-14,25H2,1H3,(H,31,32);1H/t17-;/m1./s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride has a molecular weight of 467.96 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 71449271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).