(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

C22H28ClNO2 — CID 71452744

IUPAC(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-23-18-13-19(15-20(23)21(14-18)24-2)25-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18-22H,13-15H2,1-2H3;1H/t18?,19-,20?,21+;/m0./s1
InChIKeyKYZSTRAQAABJLW-LDOMCPGLSA-N
MW373.92 g/mol
LogP4.46
Rot. Bonds5

About (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 71452744) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID71452744
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIInChI=1S/C22H27NO2.ClH/c1-23-18-13-19(15-20(23)21(14-18)24-2)25-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18-22H,13-15H2,1-2H3;1H/t18?,19-,20?,21+;/m0./s1
InChIKeyKYZSTRAQAABJLW-LDOMCPGLSA-N
XLogP4.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 71452744) is (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CO[C@@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl.
What is the InChIKey of (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is KYZSTRAQAABJLW-LDOMCPGLSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c1-23-18-13-19(15-20(23)21(14-18)24-2)25-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18-22H,13-15H2,1-2H3;1H/t18?,19-,20?,21+;/m0./s1.
What are the key properties of (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
(3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-benzhydryloxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 71452744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).