2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride

C25H27Cl2N5O3 — CID 71456388

IUPAC2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CC(=O)O)cc21
InChIInChI=1S/C25H26ClN5O3.ClH/c1-29-20-11-15(12-21(32)33)8-9-18(20)22-23(24(29)34)31(13-16-5-2-3-7-19(16)26)25(28-22)30-10-4-6-17(27)14-30;/h2-3,5,7-9,11,17H,4,6,10,12-14,27H2,1H3,(H,32,33);1H/t17-;/m1./s1
InChIKeyFGRRTFKPYKTMHR-UNTBIKODSA-N
MW516.43 g/mol
LogP3.57
Rot. Bonds5

About 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride

2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride (PubChem CID 71456388) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride
PubChem CID71456388
Molecular FormulaC25H27Cl2N5O3
Molecular Weight516.43 g/mol
Exact Mass515.15
IUPAC Name2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CC(=O)O)cc21
InChIInChI=1S/C25H26ClN5O3.ClH/c1-29-20-11-15(12-21(32)33)8-9-18(20)22-23(24(29)34)31(13-16-5-2-3-7-19(16)26)25(28-22)30-10-4-6-17(27)14-30;/h2-3,5,7-9,11,17H,4,6,10,12-14,27H2,1H3,(H,32,33);1H/t17-;/m1./s1
InChIKeyFGRRTFKPYKTMHR-UNTBIKODSA-N
XLogP3.57
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride (CID 71456388) is 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride is Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride?
The InChIKey is FGRRTFKPYKTMHR-UNTBIKODSA-N. The full InChI is InChI=1S/C25H26ClN5O3.ClH/c1-29-20-11-15(12-21(32)33)8-9-18(20)22-23(24(29)34)31(13-16-5-2-3-7-19(16)26)25(28-22)30-10-4-6-17(27)14-30;/h2-3,5,7-9,11,17H,4,6,10,12-14,27H2,1H3,(H,32,33);1H/t17-;/m1./s1.
What are the key properties of 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride?
2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride has a molecular weight of 516.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-7-yl]acetic acid;hydrochloride is sourced from PubChem (CID 71456388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).