1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone

C16H27N5O2 — CID 128983653

IUPAC1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)CN2CCC(C)CC2)C1
InChIInChI=1S/C16H27N5O2/c1-12-4-6-20(7-5-12)10-15(22)21-9-13(23-3)8-14(21)16-18-17-11-19(16)2/h11-14H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyFMUOUWAWTNTUSN-KGLIPLIRSA-N
MW321.43 g/mol
LogP0.84
Rot. Bonds4

About 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone

1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 128983653) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID128983653
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)CN2CCC(C)CC2)C1
InChIInChI=1S/C16H27N5O2/c1-12-4-6-20(7-5-12)10-15(22)21-9-13(23-3)8-14(21)16-18-17-11-19(16)2/h11-14H,4-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyFMUOUWAWTNTUSN-KGLIPLIRSA-N
XLogP0.84
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128983901
1H-indol-7-yl-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128983630
[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone
CID 167752603
N-(3-ethylphenyl)-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
CID 126802242
3-[(2S,4R)-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 167918281
3-[(2S,4R)-1-[2-(4-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982102
3-[(2S,4R)-1-[2-(3-chlorophenoxy)ethyl]-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982263
4-ethyl-5-fluoro-6-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine
CID 128978222
3-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-phenyl-1,2,4-triazole
CID 128982123
methyl 3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropanoate
CID 134069581
3-[(2S,4R)-4-methoxy-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128982119
5-(4-methoxyphenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 97252776

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 128983653) is 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone is CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)CN2CCC(C)CC2)C1.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is FMUOUWAWTNTUSN-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-4-6-20(7-5-12)10-15(22)21-9-13(23-3)8-14(21)16-18-17-11-19(16)2/h11-14H,4-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 321.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 128983653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).