3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C28H32ClN3O6 — CID 142545563

IUPAC3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc(Cl)ccc4OC)n3C3CCCC(C(=O)O)C3)c2CCC1C
InChIInChI=1S/C28H32ClN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)
InChIKeyMTRFXIUYTHPDTC-UHFFFAOYSA-N
MW542.03 g/mol
LogP5.50
Rot. Bonds5

About 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545563) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142545563
Molecular FormulaC28H32ClN3O6
Molecular Weight542.03 g/mol
Exact Mass541.20
IUPAC Name3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc(Cl)ccc4OC)n3C3CCCC(C(=O)O)C3)c2CCC1C
InChIInChI=1S/C28H32ClN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)
InChIKeyMTRFXIUYTHPDTC-UHFFFAOYSA-N
XLogP5.50
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pocenbrodib
CID 138472434
4-(4-{3-[2-(4-Chloro-phenoxymethyl)-4-methyl-benzoimidazol-1-yl]-propyl}-piperidin-1-yl)-butyric acid
CID 21188477
US11292791, Example 463
CID 138472436
trans-(1R,3R)-3-[(7S)-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138472657
US11292791, Example 424
CID 138478861
US11292791, Example 428
CID 138478864
US11292791, Example 449
CID 138478925
US11292791, Example 482
CID 138479231
US11292791, Example 464
CID 138479256
US11292791, Example 432
CID 146704342
US11292791, Example 427
CID 146981463
US11292791, Example 481
CID 147412431

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142545563) is 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)c4cc(Cl)ccc4OC)n3C3CCCC(C(=O)O)C3)c2CCC1C.
What is the InChIKey of 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MTRFXIUYTHPDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 542.03 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).