3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride

About 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride

3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride (PubChem CID 118728155) has the molecular formula C29H36Cl2N6O3 and a molecular weight of 587.55 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name	3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride
PubChem CID	118728155
Molecular Formula	C29H36Cl2N6O3
Molecular Weight	587.55 g/mol
Exact Mass	586.22
IUPAC Name	3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride
SMILES	CN(C)CCCOC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl
InChI	InChI=1S/C29H35ClN6O3.ClH/c1-33(2)13-7-15-39-28(38)19-11-12-24-22(16-19)25-26(27(37)34(24)3)36(17-20-8-4-5-10-23(20)30)29(32-25)35-14-6-9-21(31)18-35;/h4-5,8,10-12,16,21H,6-7,9,13-15,17-18,31H2,1-3H3;1H/t21-;/m1./s1
InChIKey	WMRALVUYXKVVQN-ZMBIFBSDSA-N
XLogP	4.05
TPSA	98.62 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride?

The IUPAC name of 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride (CID 118728155) is 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride.

What is the SMILES notation for 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride?

The canonical SMILES for 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride is CN(C)CCCOC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl.

What is the InChIKey of 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride?

The InChIKey is WMRALVUYXKVVQN-ZMBIFBSDSA-N. The full InChI is InChI=1S/C29H35ClN6O3.ClH/c1-33(2)13-7-15-39-28(38)19-11-12-24-22(16-19)25-26(27(37)34(24)3)36(17-20-8-4-5-10-23(20)30)29(32-25)35-14-6-9-21(31)18-35;/h4-5,8,10-12,16,21H,6-7,9,13-15,17-18,31H2,1-3H3;1H/t21-;/m1./s1.

What are the key properties of 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride?

3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride has a molecular weight of 587.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-8-carboxylate;hydrochloride is sourced from PubChem (CID 118728155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).