1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile

C18H17Cl2N3 — CID 56679647

IUPAC1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C18H17Cl2N3/c19-15-4-3-13(8-16(15)20)18-5-6-22-11-17(18,10-18)12-23-7-1-2-14(23)9-21/h1-4,7-8,22H,5-6,10-12H2/t17-,18-/m1/s1
InChIKeyGUIDCAHCXPHFSP-QZTJIDSGSA-N
MW346.26 g/mol
LogP3.99
Rot. Bonds3

About 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile

1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 56679647) has the molecular formula C18H17Cl2N3 and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID56679647
Molecular FormulaC18H17Cl2N3
Molecular Weight346.26 g/mol
Exact Mass345.08
IUPAC Name1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C18H17Cl2N3/c19-15-4-3-13(8-16(15)20)18-5-6-22-11-17(18,10-18)12-23-7-1-2-14(23)9-21/h1-4,7-8,22H,5-6,10-12H2/t17-,18-/m1/s1
InChIKeyGUIDCAHCXPHFSP-QZTJIDSGSA-N
XLogP3.99
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile (CID 56679647) is 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile is N#Cc1cccn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is GUIDCAHCXPHFSP-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H17Cl2N3/c19-15-4-3-13(8-16(15)20)18-5-6-22-11-17(18,10-18)12-23-7-1-2-14(23)9-21/h1-4,7-8,22H,5-6,10-12H2/t17-,18-/m1/s1.
What are the key properties of 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile?
1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 346.26 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 56679647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).