[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol

C23H27N3O2 — CID 142546108

IUPAC[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol
SMILESC[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC(C(O)O)C2)N1
InChIInChI=1S/C23H27N3O2/c1-14-7-8-18-19(24-14)9-10-20-22(18)25-21(11-15-5-3-2-4-6-15)26(20)17-12-16(13-17)23(27)28/h2-6,9-10,14,16-17,23-24,27-28H,7-8,11-13H2,1H3/t14-,16?,17?/m0/s1
InChIKeySIFRENSRUURPRT-OOHWJJMZSA-N
MW377.49 g/mol
LogP3.64
Rot. Bonds4

About [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol

[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol (PubChem CID 142546108) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol.

Molecular Properties

Compound Name[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol
PubChem CID142546108
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol
SMILESC[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC(C(O)O)C2)N1
InChIInChI=1S/C23H27N3O2/c1-14-7-8-18-19(24-14)9-10-20-22(18)25-21(11-15-5-3-2-4-6-15)26(20)17-12-16(13-17)23(27)28/h2-6,9-10,14,16-17,23-24,27-28H,7-8,11-13H2,1H3/t14-,16?,17?/m0/s1
InChIKeySIFRENSRUURPRT-OOHWJJMZSA-N
XLogP3.64
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(7S)-2-benzyl-7-methyl-3-(1-piperidin-4-ylethyl)-6,7,8,9-tetrahydroimidazo[4,5-f]quinoline
CID 142546341
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
(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174207737
[(7S)-2-benzyl-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol
CID 167089800
methyl (7S)-2-benzyl-7-methyl-3-[(2R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 164514079
2-benzyl-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211915
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
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
2-benzyl-7-methyl-3-piperidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211213
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
methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 176983491
[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

Frequently Asked Questions

What is the IUPAC name of [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol?
The IUPAC name of [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol (CID 142546108) is [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol.
What is the SMILES notation for [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol?
The canonical SMILES for [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol is C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC(C(O)O)C2)N1.
What is the InChIKey of [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol?
The InChIKey is SIFRENSRUURPRT-OOHWJJMZSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-14-7-8-18-19(24-14)9-10-20-22(18)25-21(11-15-5-3-2-4-6-15)26(20)17-12-16(13-17)23(27)28/h2-6,9-10,14,16-17,23-24,27-28H,7-8,11-13H2,1H3/t14-,16?,17?/m0/s1.
What are the key properties of [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol?
[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol has a molecular weight of 377.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol is sourced from PubChem (CID 142546108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).