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

C27H37N3O5 — CID 138478955

IUPAC3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-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)C4CCCCC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H37N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h13-14,16-19,24,31H,3-12,15H2,1-2H3,(H,32,33)/t16-,18?,19?,24?/m0/s1
InChIKeyKHOQSALLWWNRJM-UEPHBJIUSA-N
MW483.61 g/mol
LogP5.37
Rot. Bonds4

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

3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138478955) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138478955
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-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)C4CCCCC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H37N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h13-14,16-19,24,31H,3-12,15H2,1-2H3,(H,32,33)/t16-,18?,19?,24?/m0/s1
InChIKeyKHOQSALLWWNRJM-UEPHBJIUSA-N
XLogP5.37
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138478955) is 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-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-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-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)C4CCCCC4)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KHOQSALLWWNRJM-UEPHBJIUSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h13-14,16-19,24,31H,3-12,15H2,1-2H3,(H,32,33)/t16-,18?,19?,24?/m0/s1.
What are the key properties of 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 483.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[cyclohexyl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138478955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).