[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone

C21H30N6O3 — CID 154816909

IUPAC[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)n1)N1CCC(C2CCN(CC(O)CO)CC2)CC1
InChIInChI=1S/C21H30N6O3/c28-13-18(29)12-25-8-4-16(5-9-25)17-6-10-26(11-7-17)21(30)19-2-1-3-20(24-19)27-14-22-23-15-27/h1-3,14-18,28-29H,4-13H2
InChIKeyHRTWAMQBEZNJNN-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.58
Rot. Bonds6

About [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone

[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone (PubChem CID 154816909) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
PubChem CID154816909
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)n1)N1CCC(C2CCN(CC(O)CO)CC2)CC1
InChIInChI=1S/C21H30N6O3/c28-13-18(29)12-25-8-4-16(5-9-25)17-6-10-26(11-7-17)21(30)19-2-1-3-20(24-19)27-14-22-23-15-27/h1-3,14-18,28-29H,4-13H2
InChIKeyHRTWAMQBEZNJNN-UHFFFAOYSA-N
XLogP0.58
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
The IUPAC name of [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone (CID 154816909) is [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone is O=C(c1cccc(-n2cnnc2)n1)N1CCC(C2CCN(CC(O)CO)CC2)CC1.
What is the InChIKey of [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
The InChIKey is HRTWAMQBEZNJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c28-13-18(29)12-25-8-4-16(5-9-25)17-6-10-26(11-7-17)21(30)19-2-1-3-20(24-19)27-14-22-23-15-27/h1-3,14-18,28-29H,4-13H2.
What are the key properties of [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone?
[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone has a molecular weight of 414.51 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 154816909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).