[1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol

C22H39N5O3 — CID 71763886

IUPAC[1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
SMILESCCCCCCCOc1nc(N2CCC(CO)CC2)nc(N2CCC(CO)CC2)n1
InChIInChI=1S/C22H39N5O3/c1-2-3-4-5-6-15-30-22-24-20(26-11-7-18(16-28)8-12-26)23-21(25-22)27-13-9-19(17-29)10-14-27/h18-19,28-29H,2-17H2,1H3
InChIKeyFRGQWJUYERIZGA-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.64
Rot. Bonds11

About [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol

[1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol (PubChem CID 71763886) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
PubChem CID71763886
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name[1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
SMILESCCCCCCCOc1nc(N2CCC(CO)CC2)nc(N2CCC(CO)CC2)n1
InChIInChI=1S/C22H39N5O3/c1-2-3-4-5-6-15-30-22-24-20(26-11-7-18(16-28)8-12-26)23-21(25-22)27-13-9-19(17-29)10-14-27/h18-19,28-29H,2-17H2,1H3
InChIKeyFRGQWJUYERIZGA-UHFFFAOYSA-N
XLogP2.64
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol (CID 71763886) is [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol is CCCCCCCOc1nc(N2CCC(CO)CC2)nc(N2CCC(CO)CC2)n1.
What is the InChIKey of [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol?
The InChIKey is FRGQWJUYERIZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-2-3-4-5-6-15-30-22-24-20(26-11-7-18(16-28)8-12-26)23-21(25-22)27-13-9-19(17-29)10-14-27/h18-19,28-29H,2-17H2,1H3.
What are the key properties of [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol?
[1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol has a molecular weight of 421.59 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-heptoxy-6-[4-(hydroxymethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 71763886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).