(5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C15H18N2O — CID 166438614

IUPAC(5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCc1cn([C@@H]2CCCc3ccccc3[C@@H]2O)cn1
InChIInChI=1S/C15H18N2O/c1-11-9-17(10-16-11)14-8-4-6-12-5-2-3-7-13(12)15(14)18/h2-3,5,7,9-10,14-15,18H,4,6,8H2,1H3/t14-,15+/m1/s1
InChIKeyJYSBEXWXPPDEOO-CABCVRRESA-N
MW242.32 g/mol
LogP2.80
Rot. Bonds1

About (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 166438614) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID166438614
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESCc1cn([C@@H]2CCCc3ccccc3[C@@H]2O)cn1
InChIInChI=1S/C15H18N2O/c1-11-9-17(10-16-11)14-8-4-6-12-5-2-3-7-13(12)15(14)18/h2-3,5,7,9-10,14-15,18H,4,6,8H2,1H3/t14-,15+/m1/s1
InChIKeyJYSBEXWXPPDEOO-CABCVRRESA-N
XLogP2.80
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol with MolForge

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Related Compounds

6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 65320050
5,6,7,8,9,10-hexahydrobenzo[8]annulene-5,6-diol
CID 121014206
1,2,3,4-tetrahydronaphthalen-1-ol
CID 10723
6-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 79422801
6-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63461795
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 91000841
6-[(E)-3-chloroprop-2-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 107900940
2,5-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrole
CID 94161380
(5S,6R)-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 10563844
2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 12522311
6,7-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 79725685

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 166438614) is (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is Cc1cn([C@@H]2CCCc3ccccc3[C@@H]2O)cn1.
What is the InChIKey of (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is JYSBEXWXPPDEOO-CABCVRRESA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-9-17(10-16-11)14-8-4-6-12-5-2-3-7-13(12)15(14)18/h2-3,5,7,9-10,14-15,18H,4,6,8H2,1H3/t14-,15+/m1/s1.
What are the key properties of (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 242.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(4-methylimidazol-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 166438614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).