(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C17H29N5O — CID 95334813

IUPAC(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(C)n(C[C@@H]2CCCN([C@@H](C)C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C17H29N5O/c1-13(17(23)20-8-4-5-9-20)21-10-6-7-16(11-21)12-22-15(3)18-14(2)19-22/h13,16H,4-12H2,1-3H3/t13-,16+/m0/s1
InChIKeyROLAKNWQMQDNRT-XJKSGUPXSA-N
MW319.45 g/mol
LogP1.62
Rot. Bonds4

About (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 95334813) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID95334813
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nc(C)n(C[C@@H]2CCCN([C@@H](C)C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C17H29N5O/c1-13(17(23)20-8-4-5-9-20)21-10-6-7-16(11-21)12-22-15(3)18-14(2)19-22/h13,16H,4-12H2,1-3H3/t13-,16+/m0/s1
InChIKeyROLAKNWQMQDNRT-XJKSGUPXSA-N
XLogP1.62
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119880836
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119880860
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 55064381
2-(3-aminopiperidin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 61297073
2-[(3R)-3-aminopiperidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 102977209
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119880873
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119880839
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride
CID 120728309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 95334813) is (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1nc(C)n(C[C@@H]2CCCN([C@@H](C)C(=O)N3CCCC3)C2)n1.
What is the InChIKey of (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ROLAKNWQMQDNRT-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13(17(23)20-8-4-5-9-20)21-10-6-7-16(11-21)12-22-15(3)18-14(2)19-22/h13,16H,4-12H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 319.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 95334813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).