1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H25N5O2 — CID 70734448

IUPAC1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H25N5O2/c22-15(4-3-9-21-13-17-12-18-21)19-10-5-14(6-11-19)16(23)20-7-1-2-8-20/h12-14H,1-11H2
InChIKeyDDZJZPDVANKULK-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.92
Rot. Bonds5

About 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 70734448) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID70734448
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H25N5O2/c22-15(4-3-9-21-13-17-12-18-21)19-10-5-14(6-11-19)16(23)20-7-1-2-8-20/h12-14H,1-11H2
InChIKeyDDZJZPDVANKULK-UHFFFAOYSA-N
XLogP0.92
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 92553657
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 111109335
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;hydrochloride
CID 171317206
1-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137341935
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155909575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 70734448) is 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is DDZJZPDVANKULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c22-15(4-3-9-21-13-17-12-18-21)19-10-5-14(6-11-19)16(23)20-7-1-2-8-20/h12-14H,1-11H2.
What are the key properties of 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 319.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 70734448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).