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

C25H28ClN3O3 — CID 142545566

IUPAC3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(C(O)c2cccc(Cl)c2)n3C2CCCC(C(=O)O)C2)N1
InChIInChI=1S/C25H28ClN3O3/c1-14-8-9-19-20(27-14)10-11-21-22(19)28-24(23(30)15-4-2-6-17(26)12-15)29(21)18-7-3-5-16(13-18)25(31)32/h2,4,6,10-12,14,16,18,23,27,30H,3,5,7-9,13H2,1H3,(H,31,32)/t14-,16?,18?,23?/m0/s1
InChIKeyVQNXJUVTZMMZBN-VGCWEMKTSA-N
MW453.97 g/mol
LogP5.33
Rot. Bonds4

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

3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142545566) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142545566
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(C(O)c2cccc(Cl)c2)n3C2CCCC(C(=O)O)C2)N1
InChIInChI=1S/C25H28ClN3O3/c1-14-8-9-19-20(27-14)10-11-21-22(19)28-24(23(30)15-4-2-6-17(26)12-15)29(21)18-7-3-5-16(13-18)25(31)32/h2,4,6,10-12,14,16,18,23,27,30H,3,5,7-9,13H2,1H3,(H,31,32)/t14-,16?,18?,23?/m0/s1
InChIKeyVQNXJUVTZMMZBN-VGCWEMKTSA-N
XLogP5.33
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 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) is 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-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-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-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)c2cccc(Cl)c2)n3C2CCCC(C(=O)O)C2)N1.
What is the InChIKey of 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VQNXJUVTZMMZBN-VGCWEMKTSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-14-8-9-19-20(27-14)10-11-21-22(19)28-24(23(30)15-4-2-6-17(26)12-15)29(21)18-7-3-5-16(13-18)25(31)32/h2,4,6,10-12,14,16,18,23,27,30H,3,5,7-9,13H2,1H3,(H,31,32)/t14-,16?,18?,23?/m0/s1.
What are the key properties of 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142545566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).