2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide

C17H30N6O2 — CID 166617991

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)N(C)Cc2nncn2C(C)C)N1C
InChIInChI=1S/C17H30N6O2/c1-12(2)23-11-19-20-16(23)10-21(4)17(25)8-14-6-7-15(22(14)5)9-18-13(3)24/h11-12,14-15H,6-10H2,1-5H3,(H,18,24)/t14-,15+/m0/s1
InChIKeyAAPFFCNIURDRDI-LSDHHAIUSA-N
MW350.47 g/mol
LogP0.81
Rot. Bonds7

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 166617991) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID166617991
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)N(C)Cc2nncn2C(C)C)N1C
InChIInChI=1S/C17H30N6O2/c1-12(2)23-11-19-20-16(23)10-21(4)17(25)8-14-6-7-15(22(14)5)9-18-13(3)24/h11-12,14-15H,6-10H2,1-5H3,(H,18,24)/t14-,15+/m0/s1
InChIKeyAAPFFCNIURDRDI-LSDHHAIUSA-N
XLogP0.81
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 56887934
trans-(1R,2R)-N-methyl-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 56754710
(5R)-N-methyl-3-propan-2-yl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95199588
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 70725571
N-methyl-2-(5-piperidin-3-ylpyrazol-1-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride
CID 154903847
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 166619287
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(tetrazol-1-yl)ethyl]acetamide;formic acid
CID 171710574
N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 124754878
(2R)-2-amino-N,3-dimethyl-3-methylsulfanyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;hydrochloride
CID 163341496
3-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 126443492
4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide
CID 46982979
1-cyclopropyl-N-methyl-N-[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]sulfamoyl]ethanamine
CID 138044224

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide (CID 166617991) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)N(C)Cc2nncn2C(C)C)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is AAPFFCNIURDRDI-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-12(2)23-11-19-20-16(23)10-21(4)17(25)8-14-6-7-15(22(14)5)9-18-13(3)24/h11-12,14-15H,6-10H2,1-5H3,(H,18,24)/t14-,15+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 350.47 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 166617991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).