(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C21H19NO2 — CID 90745792

IUPAC(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCc1ccc2ccccc2c1-n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C21H19NO2/c1-12-6-7-13-4-2-3-5-16(13)19(12)22-20(23)17-14-8-9-15(11-10-14)18(17)21(22)24/h2-9,14-15,23-24H,10-11H2,1H3/t14-,15+
InChIKeyLLHDTIGUUHPYAN-GASCZTMLSA-N
MW317.39 g/mol
LogP4.88
Rot. Bonds1

About (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90745792) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90745792
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCc1ccc2ccccc2c1-n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C21H19NO2/c1-12-6-7-13-4-2-3-5-16(13)19(12)22-20(23)17-14-8-9-15(11-10-14)18(17)21(22)24/h2-9,14-15,23-24H,10-11H2,1H3/t14-,15+
InChIKeyLLHDTIGUUHPYAN-GASCZTMLSA-N
XLogP4.88
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-1-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918352
(1R,2S,6R,7S)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68543173
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
5-(cyclodecapentaenyl)-11-(2-methylnaphthalen-1-yl)indolo[3,2-b]carbazole
CID 145024523
cis-(1S,2S)-2-(2-methylnaphthalen-1-yl)cyclohexan-1-ol
CID 139705882
cis-(1R,2R)-2-(2-methylnaphthalen-1-yl)cyclohexan-1-ol
CID 139706022
1-(1-bromo-2-cyclopropylethyl)-2-methylnaphthalene
CID 81432823
1-[bromo(cyclohexyl)methyl]-2-methylnaphthalene
CID 81432915
4-(aminomethyl)-1-(2-methylnaphthalen-1-yl)pyrrolidin-2-one
CID 168659858
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871097
S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705590
5-hydroxy-4-naphthalen-1-yl-2,4-diazatricyclo[5.2.2.02,6]undeca-5,8-dien-3-one
CID 91617079

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90745792) is (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Cc1ccc2ccccc2c1-n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is LLHDTIGUUHPYAN-GASCZTMLSA-N. The full InChI is InChI=1S/C21H19NO2/c1-12-6-7-13-4-2-3-5-16(13)19(12)22-20(23)17-14-8-9-15(11-10-14)18(17)21(22)24/h2-9,14-15,23-24H,10-11H2,1H3/t14-,15+.
What are the key properties of (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 317.39 g/mol, XLogP of 4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90745792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).