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

C18H20Cl2N2 — CID 56659126

IUPAC(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C18H20Cl2N2/c1-13-4-7-22(9-13)12-17-10-18(17,5-6-21-11-17)14-2-3-15(19)16(20)8-14/h2-4,7-9,21H,5-6,10-12H2,1H3/t17?,18-/m1/s1
InChIKeySOSAAAUSVCKKRE-QRWMCTBCSA-N
MW335.28 g/mol
LogP4.42
Rot. Bonds3

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

(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 56659126) has the molecular formula C18H20Cl2N2 and a molecular weight of 335.28 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID56659126
Molecular FormulaC18H20Cl2N2
Molecular Weight335.28 g/mol
Exact Mass334.10
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C18H20Cl2N2/c1-13-4-7-22(9-13)12-17-10-18(17,5-6-21-11-17)14-2-3-15(19)16(20)8-14/h2-4,7-9,21H,5-6,10-12H2,1H3/t17?,18-/m1/s1
InChIKeySOSAAAUSVCKKRE-QRWMCTBCSA-N
XLogP4.42
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 56659126) is (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is Cc1ccn(CC23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is SOSAAAUSVCKKRE-QRWMCTBCSA-N. The full InChI is InChI=1S/C18H20Cl2N2/c1-13-4-7-22(9-13)12-17-10-18(17,5-6-21-11-17)14-2-3-15(19)16(20)8-14/h2-4,7-9,21H,5-6,10-12H2,1H3/t17?,18-/m1/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
(6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 335.28 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dichlorophenyl)-1-[(3-methylpyrrol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56659126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).