4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride

C16H29Cl2N5O3 — CID 154892306

IUPAC4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(CC2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)nn(C)c1=O.Cl.Cl
InChIInChI=1S/C16H27N5O3.2ClH/c1-3-21-14(18-19(2)16(21)24)8-11-4-6-20(7-5-11)15(23)13-9-12(22)10-17-13;;/h11-13,17,22H,3-10H2,1-2H3;2*1H/t12-,13+;;/m1../s1
InChIKeyRXECDKNLCHLOLF-VAALMUBNSA-N
MW410.35 g/mol
LogP-0.05
Rot. Bonds4

About 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride

4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154892306) has the molecular formula C16H29Cl2N5O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154892306
Molecular FormulaC16H29Cl2N5O3
Molecular Weight410.35 g/mol
Exact Mass409.16
IUPAC Name4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCn1c(CC2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)nn(C)c1=O.Cl.Cl
InChIInChI=1S/C16H27N5O3.2ClH/c1-3-21-14(18-19(2)16(21)24)8-11-4-6-20(7-5-11)15(23)13-9-12(22)10-17-13;;/h11-13,17,22H,3-10H2,1-2H3;2*1H/t12-,13+;;/m1../s1
InChIKeyRXECDKNLCHLOLF-VAALMUBNSA-N
XLogP-0.05
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride with MolForge

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Related Compounds

4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56739249
2-[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615736
4-ethyl-2-methyl-5-[[1-(2-pyridin-3-yloxyacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 56717110
[4-(2-ethoxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119843322
4-ethyl-2-methyl-5-[[1-(tetrazolo[1,5-a]pyridine-6-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 56721544
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 43501363
[(2S,4S)-4-hydroxypyrrolidin-2-yl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 124696685
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 114797528
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 130877437
[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119869082
[4-(2-ethoxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119843323
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 124889673

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride (CID 154892306) is 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride is CCn1c(CC2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)nn(C)c1=O.Cl.Cl.
What is the InChIKey of 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is RXECDKNLCHLOLF-VAALMUBNSA-N. The full InChI is InChI=1S/C16H27N5O3.2ClH/c1-3-21-14(18-19(2)16(21)24)8-11-4-6-20(7-5-11)15(23)13-9-12(22)10-17-13;;/h11-13,17,22H,3-10H2,1-2H3;2*1H/t12-,13+;;/m1../s1.
What are the key properties of 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride?
4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154892306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).