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

C21H24ClN5O3 — CID 71452891

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
InChIInChI=1S/C21H23N5O3.ClH/c1-3-4-10-26-18-17(23-21(26)25-9-5-6-14(22)12-25)15-11-13(20(28)29)7-8-16(15)24(2)19(18)27;/h7-8,11,14H,5-6,9-10,12,22H2,1-2H3,(H,28,29);1H/t14-;/m1./s1
InChIKeySVDPCBMNMWWQGW-PFEQFJNWSA-N
MW429.91 g/mol
LogP1.96
Rot. Bonds3

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

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride (PubChem CID 71452891) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
PubChem CID71452891
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
InChIInChI=1S/C21H23N5O3.ClH/c1-3-4-10-26-18-17(23-21(26)25-9-5-6-14(22)12-25)15-11-13(20(28)29)7-8-16(15)24(2)19(18)27;/h7-8,11,14H,5-6,9-10,12,22H2,1-2H3,(H,28,29);1H/t14-;/m1./s1
InChIKeySVDPCBMNMWWQGW-PFEQFJNWSA-N
XLogP1.96
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-[(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-carboxylic acid;hydrochloride
CID 71449268
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-9-carboxylic acid;hydrochloride
CID 71449269
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
CID 71449271
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-6-carboxylic acid;hydrochloride
CID 71449279
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-methoxyphenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride
CID 71456384
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
2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinolin-9-yl]acetic acid;hydrochloride
CID 71456392

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride (CID 71452891) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-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-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
The InChIKey is SVDPCBMNMWWQGW-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H23N5O3.ClH/c1-3-4-10-26-18-17(23-21(26)25-9-5-6-14(22)12-25)15-11-13(20(28)29)7-8-16(15)24(2)19(18)27;/h7-8,11,14H,5-6,9-10,12,22H2,1-2H3,(H,28,29);1H/t14-;/m1./s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride has a molecular weight of 429.91 g/mol, XLogP of 1.96, 3 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-but-2-ynyl-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 71452891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).