(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C23H24N2O2 — CID 91213137

IUPAC(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCN(CC)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc12
InChIInChI=1S/C23H24N2O2/c1-3-24(4-2)18-11-12-19(17-8-6-5-7-16(17)18)25-22(26)20-14-9-10-15(13-14)21(20)23(25)27/h5-12,14-15,26-27H,3-4,13H2,1-2H3/t14-,15+
InChIKeyDQIXHZOOXMEFHU-GASCZTMLSA-N
MW360.46 g/mol
LogP5.03
Rot. Bonds4

About (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91213137) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91213137
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCN(CC)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc12
InChIInChI=1S/C23H24N2O2/c1-3-24(4-2)18-11-12-19(17-8-6-5-7-16(17)18)25-22(26)20-14-9-10-15(13-14)21(20)23(25)27/h5-12,14-15,26-27H,3-4,13H2,1-2H3/t14-,15+
InChIKeyDQIXHZOOXMEFHU-GASCZTMLSA-N
XLogP5.03
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91213137) is (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCN(CC)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)c2ccccc12.
What is the InChIKey of (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is DQIXHZOOXMEFHU-GASCZTMLSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-3-24(4-2)18-11-12-19(17-8-6-5-7-16(17)18)25-22(26)20-14-9-10-15(13-14)21(20)23(25)27/h5-12,14-15,26-27H,3-4,13H2,1-2H3/t14-,15+.
What are the key properties of (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 360.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91213137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).