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

C27H31N3O4 — CID 142546137

IUPAC3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(C(O)c2cccc4c2COC4)n3C2CCCC(C(=O)O)C2)N1
InChIInChI=1S/C27H31N3O4/c1-15-8-9-20-22(28-15)10-11-23-24(20)29-26(30(23)18-6-2-4-16(12-18)27(32)33)25(31)19-7-3-5-17-13-34-14-21(17)19/h3,5,7,10-11,15-16,18,25,28,31H,2,4,6,8-9,12-14H2,1H3,(H,32,33)/t15-,16?,18?,25?/m0/s1
InChIKeyWCADLBJWZKCFFT-ZGQZOSPKSA-N
MW461.56 g/mol
LogP4.71
Rot. Bonds4

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

3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142546137) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142546137
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(C(O)c2cccc4c2COC4)n3C2CCCC(C(=O)O)C2)N1
InChIInChI=1S/C27H31N3O4/c1-15-8-9-20-22(28-15)10-11-23-24(20)29-26(30(23)18-6-2-4-16(12-18)27(32)33)25(31)19-7-3-5-17-13-34-14-21(17)19/h3,5,7,10-11,15-16,18,25,28,31H,2,4,6,8-9,12-14H2,1H3,(H,32,33)/t15-,16?,18?,25?/m0/s1
InChIKeyWCADLBJWZKCFFT-ZGQZOSPKSA-N
XLogP4.71
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142545566
3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142545949
3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142546330
trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174232382
3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 155138044
(1S)-3-[(7R)-2-[(R)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710643
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710640
3-[2-[hydroxy-(3-methoxyphenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142545546
trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy(1H-indazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 155416161
[3-[2-[hydroxy-(9-methyl-10-oxa-8-azatricyclo[5.3.0.01,3]deca-4,8-dien-5-yl)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexyl]methanediol
CID 142545631
trans-(1R,3R)-3-[(7S)-2-[(R)-[2-(difluoromethoxy)-5-fluorophenyl]-hydroxymethyl]-6-[hydroxy(methoxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 170331965
3-[2-[(3-fluoro-5-methoxyphenyl)-hydroxymethyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142545543

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142546137) is 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(C(O)c2cccc4c2COC4)n3C2CCCC(C(=O)O)C2)N1.
What is the InChIKey of 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WCADLBJWZKCFFT-ZGQZOSPKSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-15-8-9-20-22(28-15)10-11-23-24(20)29-26(30(23)18-6-2-4-16(12-18)27(32)33)25(31)19-7-3-5-17-13-34-14-21(17)19/h3,5,7,10-11,15-16,18,25,28,31H,2,4,6,8-9,12-14H2,1H3,(H,32,33)/t15-,16?,18?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142546137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).