4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile

C14H22N4 — CID 125062370

IUPAC4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
SMILESCCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1
InChIInChI=1S/C14H22N4/c1-3-6-18-12(9-15)8-13(16)14(18)17-7-4-5-11(2)10-17/h8,11H,3-7,10,16H2,1-2H3/t11-/m0/s1
InChIKeyDLKYPWLTVNOFGS-NSHDSACASA-N
MW246.36 g/mol
LogP2.59
Rot. Bonds3

About 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile

4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile (PubChem CID 125062370) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
PubChem CID125062370
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
SMILESCCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1
InChIInChI=1S/C14H22N4/c1-3-6-18-12(9-15)8-13(16)14(18)17-7-4-5-11(2)10-17/h8,11H,3-7,10,16H2,1-2H3/t11-/m0/s1
InChIKeyDLKYPWLTVNOFGS-NSHDSACASA-N
XLogP2.59
TPSA57.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[(3R)-3-methylpiperidin-1-yl]-1-prop-2-enylpyrrole-2-carbonitrile
CID 100770639
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100770745
4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100771190
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100770956
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
4-amino-5-ethyl-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 133168340
4-amino-5-(azepan-1-yl)-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100772073
4-amino-1-[(1-methylimidazol-2-yl)methyl]-5-(4-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 100770819
4-amino-1-cyclopentyl-5-(3,5-dimethylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168407
4-amino-1-cyclopentyl-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 100771002
4-amino-1-cyclopentyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 100770994

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile (CID 125062370) is 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile is CCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1.
What is the InChIKey of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile?
The InChIKey is DLKYPWLTVNOFGS-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4/c1-3-6-18-12(9-15)8-13(16)14(18)17-7-4-5-11(2)10-17/h8,11H,3-7,10,16H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile?
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile has a molecular weight of 246.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile is sourced from PubChem (CID 125062370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).