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

C20H22N2O2 — CID 90988271

IUPAC(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(N3CCCCC3)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H22N2O2/c23-19-17-13-4-5-14(12-13)18(17)20(24)22(19)16-8-6-15(7-9-16)21-10-2-1-3-11-21/h4-9,13-14,23-24H,1-3,10-12H2/t13-,14+
InChIKeyKITUBZMADPVJGG-OKILXGFUSA-N
MW322.41 g/mol
LogP4.02
Rot. Bonds2

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

(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90988271) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90988271
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(N3CCCCC3)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C20H22N2O2/c23-19-17-13-4-5-14(12-13)18(17)20(24)22(19)16-8-6-15(7-9-16)21-10-2-1-3-11-21/h4-9,13-14,23-24H,1-3,10-12H2/t13-,14+
InChIKeyKITUBZMADPVJGG-OKILXGFUSA-N
XLogP4.02
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123527659
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(4-piperidin-1-ylphenyl)piperidin-4-ol
CID 82090298
(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90877682
2-(4-piperidin-1-ylphenyl)cyclopropan-1-amine
CID 59628067
trans-(1R,2R)-2-(4-piperidin-1-ylanilino)cyclopentan-1-ol
CID 102733438
trans-(1S,2S)-2-(4-piperidin-1-ylanilino)cyclopentan-1-ol
CID 102733437
trans-(1S,2S)-2-(4-piperidin-1-ylanilino)cyclohexan-1-ol
CID 102731230
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
(4-piperidin-1-ylphenyl)boronic acid;hydrochloride
CID 44754903

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90988271) is (1S,7R)-4-(4-piperidin-1-ylphenyl)-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-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(N3CCCCC3)cc1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is KITUBZMADPVJGG-OKILXGFUSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19-17-13-4-5-14(12-13)18(17)20(24)22(19)16-8-6-15(7-9-16)21-10-2-1-3-11-21/h4-9,13-14,23-24H,1-3,10-12H2/t13-,14+.
What are the key properties of (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 322.41 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90988271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).