3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate

C30H38FN3O7 — CID 142545586

About 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate

3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate (PubChem CID 142545586) has the molecular formula C30H38FN3O7 and a molecular weight of 571.65 g/mol. Its IUPAC name is 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate.

Molecular Properties

• Compound Name: 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate
• PubChem CID: 142545586
• Molecular Formula: C30H38FN3O7
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.27
• IUPAC Name: 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate
• SMILES: COC=O.COc1ccc(F)c(OC)c1C(O)c1nc2c3c(ccc2n1C1CCCC(C(=O)O)C1)N(C)C(C)CC3
• InChI: InChI=1S/C28H34FN3O5.C2H4O2/c1-15-8-9-18-20(31(15)2)11-12-21-24(18)30-27(32(21)17-7-5-6-16(14-17)28(34)35)25(33)23-22(36-3)13-10-19(29)26(23)37-4;1-4-2-3/h10-13,15-17,25,33H,5-9,14H2,1-4H3,(H,34,35);2H,1H3
• InChIKey: NUGLYFUEVMKQSY-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 123.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate?

The IUPAC name of 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate (CID 142545586) is 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate.

What is the SMILES notation for 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate?

The canonical SMILES for 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate is COC=O.COc1ccc(F)c(OC)c1C(O)c1nc2c3c(ccc2n1C1CCCC(C(=O)O)C1)N(C)C(C)CC3.

What is the InChIKey of 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate?

The InChIKey is NUGLYFUEVMKQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5.C2H4O2/c1-15-8-9-18-20(31(15)2)11-12-21-24(18)30-27(32(21)17-7-5-6-16(14-17)28(34)35)25(33)23-22(36-3)13-10-19(29)26(23)37-4;1-4-2-3/h10-13,15-17,25,33H,5-9,14H2,1-4H3,(H,34,35);2H,1H3.

What are the key properties of 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate?

3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate has a molecular weight of 571.65 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-fluoro-2,6-dimethoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;methyl formate is sourced from PubChem (CID 142545586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).