4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C19H28N4 — CID 124881502

IUPAC4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC2[C@H]3CCC[C@H]2CN(C2CC2)C3)cc(C#N)n1C
InChIInChI=1S/C19H28N4/c1-13-16(8-18(9-20)22(13)2)10-21-19-14-4-3-5-15(19)12-23(11-14)17-6-7-17/h8,14-15,17,19,21H,3-7,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyCUEMLDAMAABNAM-GJZGRUSLSA-N
MW312.46 g/mol
LogP2.56
Rot. Bonds4

About 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 124881502) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID124881502
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNC2[C@H]3CCC[C@H]2CN(C2CC2)C3)cc(C#N)n1C
InChIInChI=1S/C19H28N4/c1-13-16(8-18(9-20)22(13)2)10-21-19-14-4-3-5-15(19)12-23(11-14)17-6-7-17/h8,14-15,17,19,21H,3-7,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyCUEMLDAMAABNAM-GJZGRUSLSA-N
XLogP2.56
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 124881502) is 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNC2[C@H]3CCC[C@H]2CN(C2CC2)C3)cc(C#N)n1C.
What is the InChIKey of 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is CUEMLDAMAABNAM-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N4/c1-13-16(8-18(9-20)22(13)2)10-21-19-14-4-3-5-15(19)12-23(11-14)17-6-7-17/h8,14-15,17,19,21H,3-7,10-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 312.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 124881502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).