8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

C27H28Cl3NO — CID 45265393

IUPAC8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl2NO.ClH/c28-22-10-6-20(7-11-22)27(21-8-12-23(29)13-9-21)31-26-16-24-14-15-25(17-26)30(24)18-19-4-2-1-3-5-19;/h1-13,24-27H,14-18H2;1H
InChIKeyKLDPYCRMHALRFQ-UHFFFAOYSA-N
MW488.89 g/mol
LogP7.72
Rot. Bonds6

About 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 45265393) has the molecular formula C27H28Cl3NO and a molecular weight of 488.89 g/mol. Its IUPAC name is 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID45265393
Molecular FormulaC27H28Cl3NO
Molecular Weight488.89 g/mol
Exact Mass487.12
IUPAC Name8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27Cl2NO.ClH/c28-22-10-6-20(7-11-22)27(21-8-12-23(29)13-9-21)31-26-16-24-14-15-25(17-26)30(24)18-19-4-2-1-3-5-19;/h1-13,24-27H,14-18H2;1H
InChIKeyKLDPYCRMHALRFQ-UHFFFAOYSA-N
XLogP7.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 45265393) is 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is KLDPYCRMHALRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO.ClH/c28-22-10-6-20(7-11-22)27(21-8-12-23(29)13-9-21)31-26-16-24-14-15-25(17-26)30(24)18-19-4-2-1-3-5-19;/h1-13,24-27H,14-18H2;1H.
What are the key properties of 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 488.89 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 45265393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).