4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile

C17H26N4O — CID 125062428

IUPAC4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
SMILESC[C@@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1
InChIInChI=1S/C17H26N4O/c1-12-6-13(2)10-20(9-12)17-16(19)7-14(8-18)21(17)11-15-4-3-5-22-15/h7,12-13,15H,3-6,9-11,19H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyLOXPAMLTVIZZEA-VNHYZAJKSA-N
MW302.42 g/mol
LogP2.60
Rot. Bonds3

About 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile

4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 125062428) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
PubChem CID125062428
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
SMILESC[C@@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1
InChIInChI=1S/C17H26N4O/c1-12-6-13(2)10-20(9-12)17-16(19)7-14(8-18)21(17)11-15-4-3-5-22-15/h7,12-13,15H,3-6,9-11,19H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyLOXPAMLTVIZZEA-VNHYZAJKSA-N
XLogP2.60
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100770956
4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 100775429
4-amino-1-cyclopentyl-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 100771002
4-amino-1-cyclopentyl-5-(3,5-dimethylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168407
4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
CID 133168508
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-propylpyrrole-2-carbonitrile
CID 125062370
4-amino-5-(1-methoxypropan-2-yloxy)-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
CID 133168460
4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 125062339
4-amino-5-[(3R)-3-methylpiperidin-1-yl]-1-prop-2-enylpyrrole-2-carbonitrile
CID 100770639
4-amino-5-[(3S)-3-methylpiperidin-1-yl]-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100770745
5-amino-2-(3,5-dimethylpiperidin-1-yl)benzonitrile
CID 61283798
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile (CID 125062428) is 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile is C[C@@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1.
What is the InChIKey of 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is LOXPAMLTVIZZEA-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H26N4O/c1-12-6-13(2)10-20(9-12)17-16(19)7-14(8-18)21(17)11-15-4-3-5-22-15/h7,12-13,15H,3-6,9-11,19H2,1-2H3/t12-,13+,15-/m1/s1.
What are the key properties of 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile?
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 125062428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).