4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C17H28N4 — CID 72925891

IUPAC4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1N(C)C
InChIInChI=1S/C17H28N4/c1-6-7-14-10-21(12-17(14)19(3)4)11-15-8-16(9-18)20(5)13(15)2/h8,14,17H,6-7,10-12H2,1-5H3/t14-,17-/m0/s1
InChIKeyRPMKHVFZBPHGHE-YOEHRIQHSA-N
MW288.44 g/mol
LogP2.37
Rot. Bonds5

About 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 72925891) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID72925891
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1N(C)C
InChIInChI=1S/C17H28N4/c1-6-7-14-10-21(12-17(14)19(3)4)11-15-8-16(9-18)20(5)13(15)2/h8,14,17H,6-7,10-12H2,1-5H3/t14-,17-/m0/s1
InChIKeyRPMKHVFZBPHGHE-YOEHRIQHSA-N
XLogP2.37
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 72925891) is 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1N(C)C.
What is the InChIKey of 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is RPMKHVFZBPHGHE-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N4/c1-6-7-14-10-21(12-17(14)19(3)4)11-15-8-16(9-18)20(5)13(15)2/h8,14,17H,6-7,10-12H2,1-5H3/t14-,17-/m0/s1.
What are the key properties of 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 288.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 72925891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).