1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol

C18H31N3O3 — CID 141008765

IUPAC1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol
SMILESCCC(O)CCC(O)CCC(O)c1cncc(N2CCNCC2)c1
InChIInChI=1S/C18H31N3O3/c1-2-16(22)3-4-17(23)5-6-18(24)14-11-15(13-20-12-14)21-9-7-19-8-10-21/h11-13,16-19,22-24H,2-10H2,1H3
InChIKeyZSBFWCOUKLDEAL-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.22
Rot. Bonds9

About 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol

1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol (PubChem CID 141008765) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol.

Molecular Properties

Compound Name1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol
PubChem CID141008765
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol
SMILESCCC(O)CCC(O)CCC(O)c1cncc(N2CCNCC2)c1
InChIInChI=1S/C18H31N3O3/c1-2-16(22)3-4-17(23)5-6-18(24)14-11-15(13-20-12-14)21-9-7-19-8-10-21/h11-13,16-19,22-24H,2-10H2,1H3
InChIKeyZSBFWCOUKLDEAL-UHFFFAOYSA-N
XLogP1.22
TPSA88.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol?
The IUPAC name of 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol (CID 141008765) is 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol.
What is the SMILES notation for 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol?
The canonical SMILES for 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol is CCC(O)CCC(O)CCC(O)c1cncc(N2CCNCC2)c1.
What is the InChIKey of 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol?
The InChIKey is ZSBFWCOUKLDEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-2-16(22)3-4-17(23)5-6-18(24)14-11-15(13-20-12-14)21-9-7-19-8-10-21/h11-13,16-19,22-24H,2-10H2,1H3.
What are the key properties of 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol?
1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol has a molecular weight of 337.46 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-piperazin-1-yl-3-pyridinyl)nonane-1,4,7-triol is sourced from PubChem (CID 141008765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).