1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol

C26H40N2O4 — CID 70112543

IUPAC1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol
SMILESOC1CCCCCCCC1C1CN(Cc2ccco2)CCCN(Cc2ccco2)CC1O
InChIInChI=1S/C26H40N2O4/c29-25-12-5-3-1-2-4-11-23(25)24-19-27(17-21-9-6-15-31-21)13-8-14-28(20-26(24)30)18-22-10-7-16-32-22/h6-7,9-10,15-16,23-26,29-30H,1-5,8,11-14,17-20H2
InChIKeyRNJOOZTZOJOPMM-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.28
Rot. Bonds5

About 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol

1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol (PubChem CID 70112543) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol.

Molecular Properties

Compound Name1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol
PubChem CID70112543
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol
SMILESOC1CCCCCCCC1C1CN(Cc2ccco2)CCCN(Cc2ccco2)CC1O
InChIInChI=1S/C26H40N2O4/c29-25-12-5-3-1-2-4-11-23(25)24-19-27(17-21-9-6-15-31-21)13-8-14-28(20-26(24)30)18-22-10-7-16-32-22/h6-7,9-10,15-16,23-26,29-30H,1-5,8,11-14,17-20H2
InChIKeyRNJOOZTZOJOPMM-UHFFFAOYSA-N
XLogP4.28
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
4-cyclohexyloxy-1-(furan-2-ylmethyl)piperidine
CID 75439086
1-(furan-2-ylmethyl)pyrrolidin-3-amine;dihydrochloride
CID 53422470
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
1-(furan-2-ylmethyl)-3-(2-methylpropyl)piperidine
CID 169242230
3-(furan-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009587
3-ethyl-1-(furan-2-ylmethyl)pyrrolidine
CID 130727430
N-[[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 95200289
(3S)-N,N-diethyl-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 764291
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol?
The IUPAC name of 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol (CID 70112543) is 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol.
What is the SMILES notation for 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol?
The canonical SMILES for 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol is OC1CCCCCCCC1C1CN(Cc2ccco2)CCCN(Cc2ccco2)CC1O.
What is the InChIKey of 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol?
The InChIKey is RNJOOZTZOJOPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c29-25-12-5-3-1-2-4-11-23(25)24-19-27(17-21-9-6-15-31-21)13-8-14-28(20-26(24)30)18-22-10-7-16-32-22/h6-7,9-10,15-16,23-26,29-30H,1-5,8,11-14,17-20H2.
What are the key properties of 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol?
1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol has a molecular weight of 444.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(furan-2-ylmethyl)-8-(2-hydroxycyclononyl)-1,5-diazonan-7-ol is sourced from PubChem (CID 70112543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).