methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C28H35N5O5 — CID 167006781

About methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 167006781) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 167006781
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1CCCc2c1ccc1c2nc(CCn2ccccc2=O)n1CC(=O)NC1CCC(CO)CC1
• InChI: InChI=1S/C28H35N5O5/c1-38-28(37)32-15-4-5-21-22(32)11-12-23-27(21)30-24(13-16-31-14-3-2-6-26(31)36)33(23)17-25(35)29-20-9-7-19(18-34)8-10-20/h2-3,6,11-12,14,19-20,34H,4-5,7-10,13,15-18H2,1H3,(H,29,35)
• InChIKey: RNQGBPCRJVLDJS-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 167006781) is methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1CCCc2c1ccc1c2nc(CCn2ccccc2=O)n1CC(=O)NC1CCC(CO)CC1.

What is the InChIKey of methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is RNQGBPCRJVLDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-38-28(37)32-15-4-5-21-22(32)11-12-23-27(21)30-24(13-16-31-14-3-2-6-26(31)36)33(23)17-25(35)29-20-9-7-19(18-34)8-10-20/h2-3,6,11-12,14,19-20,34H,4-5,7-10,13,15-18H2,1H3,(H,29,35).

What are the key properties of methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 167006781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).