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

C24H24Cl2FN5O3 — CID 69438264

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H23ClFN5O3.ClH/c1-29-19-7-4-13(23(33)34)10-17(19)20-21(22(29)32)31(11-14-9-15(26)5-6-18(14)25)24(28-20)30-8-2-3-16(27)12-30;/h4-7,9-10,16H,2-3,8,11-12,27H2,1H3,(H,33,34);1H/t16-;/m1./s1
InChIKeyZCWXXAHPBWYDQS-PKLMIRHRSA-N
MW520.39 g/mol
LogP3.78
Rot. Bonds4

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

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride (PubChem CID 69438264) has the molecular formula C24H24Cl2FN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
PubChem CID69438264
Molecular FormulaC24H24Cl2FN5O3
Molecular Weight520.39 g/mol
Exact Mass519.12
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
SMILESCl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2cc(C(=O)O)ccc21
InChIInChI=1S/C24H23ClFN5O3.ClH/c1-29-19-7-4-13(23(33)34)10-17(19)20-21(22(29)32)31(11-14-9-15(26)5-6-18(14)25)24(28-20)30-8-2-3-16(27)12-30;/h4-7,9-10,16H,2-3,8,11-12,27H2,1H3,(H,33,34);1H/t16-;/m1./s1
InChIKeyZCWXXAHPBWYDQS-PKLMIRHRSA-N
XLogP3.78
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The IUPAC name of 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) is 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-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-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride is Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The InChIKey is ZCWXXAHPBWYDQS-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H23ClFN5O3.ClH/c1-29-19-7-4-13(23(33)34)10-17(19)20-21(22(29)32)31(11-14-9-15(26)5-6-18(14)25)24(28-20)30-8-2-3-16(27)12-30;/h4-7,9-10,16H,2-3,8,11-12,27H2,1H3,(H,33,34);1H/t16-;/m1./s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride has a molecular weight of 520.39 g/mol, XLogP of 3.78, 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-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 69438264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).