methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C24H29N9O3 — CID 167006989

About methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 167006989) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 167006989
• Molecular Formula: C24H29N9O3
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.24
• IUPAC Name: methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1CCCc2c1ccc1c2nc(CCn2cccn2)n1CC(=O)NCc1nnc(C)n1C
• InChI: InChI=1S/C24H29N9O3/c1-16-28-29-21(30(16)2)14-25-22(34)15-33-19-8-7-18-17(6-4-12-32(18)24(35)36-3)23(19)27-20(33)9-13-31-11-5-10-26-31/h5,7-8,10-11H,4,6,9,12-15H2,1-3H3,(H,25,34)
• InChIKey: SKLKQONRIPXDRG-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 124.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 167006989) is methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1CCCc2c1ccc1c2nc(CCn2cccn2)n1CC(=O)NCc1nnc(C)n1C.

What is the InChIKey of methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is SKLKQONRIPXDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-16-28-29-21(30(16)2)14-25-22(34)15-33-19-8-7-18-17(6-4-12-32(18)24(35)36-3)23(19)27-20(33)9-13-31-11-5-10-26-31/h5,7-8,10-11H,4,6,9,12-15H2,1-3H3,(H,25,34).

What are the key properties of methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 167006989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).