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

C26H33N7O4 — CID 138479186

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

methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479186) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 138479186
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C26H33N7O4/c1-17-5-6-20-21(33(17)26(36)37-3)7-8-22-25(20)29-23(10-14-31-12-4-11-27-31)32(22)16-24(35)30-13-9-19(15-30)28-18(2)34/h4,7-8,11-12,17,19H,5-6,9-10,13-16H2,1-3H3,(H,28,34)/t17-,19-/m0/s1
• InChIKey: CRALXHKDQHCVTQ-HKUYNNGSSA-N
• XLogP: 2.12
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479186) is methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C.

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

The InChIKey is CRALXHKDQHCVTQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-17-5-6-20-21(33(17)26(36)37-3)7-8-22-25(20)29-23(10-14-31-12-4-11-27-31)32(22)16-24(35)30-13-9-19(15-30)28-18(2)34/h4,7-8,11-12,17,19H,5-6,9-10,13-16H2,1-3H3,(H,28,34)/t17-,19-/m0/s1.

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

methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).