(1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane

C17H18Cl2N2 — CID 56669493

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@]23CCNC[C@@]2(Cn2cccc2)C3)cc1Cl
InChIInChI=1S/C17H18Cl2N2/c18-14-4-3-13(9-15(14)19)17-5-6-20-11-16(17,10-17)12-21-7-1-2-8-21/h1-4,7-9,20H,5-6,10-12H2/t16-,17-/m1/s1
InChIKeyAJFRCYMRJNJFPE-IAGOWNOFSA-N
MW321.25 g/mol
LogP4.12
Rot. Bonds3

About (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 56669493) has the molecular formula C17H18Cl2N2 and a molecular weight of 321.25 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID56669493
Molecular FormulaC17H18Cl2N2
Molecular Weight321.25 g/mol
Exact Mass320.08
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
SMILESClc1ccc([C@]23CCNC[C@@]2(Cn2cccc2)C3)cc1Cl
InChIInChI=1S/C17H18Cl2N2/c18-14-4-3-13(9-15(14)19)17-5-6-20-11-16(17,10-17)12-21-7-1-2-8-21/h1-4,7-9,20H,5-6,10-12H2/t16-,17-/m1/s1
InChIKeyAJFRCYMRJNJFPE-IAGOWNOFSA-N
XLogP4.12
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-3-carbonitrile
CID 44219519
(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56659126
(6S)-6-(3,4-dichlorophenyl)-1-[(5-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56659201
(1R,6S)-1-[(3-tert-butylpyrazol-1-yl)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 56662629
(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56669562
4-[2-(3,4-Dichloro-phenyl)-5-phenyl-1H-pyrrol-3-yl]-pyridine
CID 44324207
(R)-N-(2,3-dichlorobenzyl)-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 44441335
(S)-N-(2,3-dichlorobenzyl)-N-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 44441336
1-[[(6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]indole
CID 56662647
(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,5-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56666091
1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile
CID 56679647
(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
CID 56682964

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane (CID 56669493) is (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane is Clc1ccc([C@]23CCNC[C@@]2(Cn2cccc2)C3)cc1Cl.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is AJFRCYMRJNJFPE-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H18Cl2N2/c18-14-4-3-13(9-15(14)19)17-5-6-20-11-16(17,10-17)12-21-7-1-2-8-21/h1-4,7-9,20H,5-6,10-12H2/t16-,17-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 321.25 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dichlorophenyl)-1-(pyrrol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56669493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).