(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

C19H22Cl2N2 — CID 56682964

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C19H22Cl2N2/c1-13-7-14(2)23(9-13)12-18-10-19(18,5-6-22-11-18)15-3-4-16(20)17(21)8-15/h3-4,7-9,22H,5-6,10-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyKWIJNWQXQHEXSP-RTBURBONSA-N
MW349.31 g/mol
LogP4.73
Rot. Bonds3

About (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 56682964) has the molecular formula C19H22Cl2N2 and a molecular weight of 349.31 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID56682964
Molecular FormulaC19H22Cl2N2
Molecular Weight349.31 g/mol
Exact Mass348.12
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C19H22Cl2N2/c1-13-7-14(2)23(9-13)12-18-10-19(18,5-6-22-11-18)15-3-4-16(20)17(21)8-15/h3-4,7-9,22H,5-6,10-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyKWIJNWQXQHEXSP-RTBURBONSA-N
XLogP4.73
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 56682964) is (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is KWIJNWQXQHEXSP-RTBURBONSA-N. The full InChI is InChI=1S/C19H22Cl2N2/c1-13-7-14(2)23(9-13)12-18-10-19(18,5-6-22-11-18)15-3-4-16(20)17(21)8-15/h3-4,7-9,22H,5-6,10-12H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3,4-dichlorophenyl)-1-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 349.31 g/mol, XLogP of 4.73, 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-[(2,4-dimethylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56682964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).