2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide

C23H29N5O8 — CID 46175201

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide

2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide (PubChem CID 46175201) has the molecular formula C23H29N5O8 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
• PubChem CID: 46175201
• Molecular Formula: C23H29N5O8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
• SMILES: CNCC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H21N5O.C6H8O7/c1-11(2)9-22-10-19-15-16(22)12-6-4-5-7-13(12)20-17(15)21-14(23)8-18-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NJDNPFPNZHWJJB-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 203.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide (CID 46175201) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide is CNCC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?

The InChIKey is NJDNPFPNZHWJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.C6H8O7/c1-11(2)9-22-10-19-15-16(22)12-6-4-5-7-13(12)20-17(15)21-14(23)8-18-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21,23);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?

2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide has a molecular weight of 503.51 g/mol, XLogP of 1.15, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(methylamino)-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide is sourced from PubChem (CID 46175201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).