(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

C17H21Cl2NO — CID 68809699

IUPAC(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(C23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
InChIInChI=1S/C17H21Cl2NO/c18-15-6-5-11(7-16(15)19)17-10-20-8-13(17)14(17)9-21-12-3-1-2-4-12/h5-7,12-14,20H,1-4,8-10H2/t13-,14-,17?/m0/s1
InChIKeyONSLZFSSJGOMSK-CBVZESEGSA-N
MW326.27 g/mol
LogP4.04
Rot. Bonds4

About (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 68809699) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID68809699
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
SMILESClc1ccc(C23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl
InChIInChI=1S/C17H21Cl2NO/c18-15-6-5-11(7-16(15)19)17-10-20-8-13(17)14(17)9-21-12-3-1-2-4-12/h5-7,12-14,20H,1-4,8-10H2/t13-,14-,17?/m0/s1
InChIKeyONSLZFSSJGOMSK-CBVZESEGSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane (CID 68809699) is (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is Clc1ccc(C23CNC[C@H]2[C@@H]3COC2CCCC2)cc1Cl.
What is the InChIKey of (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is ONSLZFSSJGOMSK-CBVZESEGSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c18-15-6-5-11(7-16(15)19)17-10-20-8-13(17)14(17)9-21-12-3-1-2-4-12/h5-7,12-14,20H,1-4,8-10H2/t13-,14-,17?/m0/s1.
What are the key properties of (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane?
(5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 326.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 68809699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).