[3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

C20H34N4O2 — CID 74245860

IUPAC[3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESCn1cncc1CN1CCC2(CCN(C3CCOCC3)CC2)C(CO)C1
InChIInChI=1S/C20H34N4O2/c1-22-16-21-12-19(22)14-23-7-4-20(17(13-23)15-25)5-8-24(9-6-20)18-2-10-26-11-3-18/h12,16-18,25H,2-11,13-15H2,1H3
InChIKeyWIYUQMVJMPZANO-UHFFFAOYSA-N
MW362.52 g/mol
LogP1.50
Rot. Bonds4

About [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

[3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (PubChem CID 74245860) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.

Molecular Properties

Compound Name[3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
PubChem CID74245860
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name[3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESCn1cncc1CN1CCC2(CCN(C3CCOCC3)CC2)C(CO)C1
InChIInChI=1S/C20H34N4O2/c1-22-16-21-12-19(22)14-23-7-4-20(17(13-23)15-25)5-8-24(9-6-20)18-2-10-26-11-3-18/h12,16-18,25H,2-11,13-15H2,1H3
InChIKeyWIYUQMVJMPZANO-UHFFFAOYSA-N
XLogP1.50
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The IUPAC name of [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (CID 74245860) is [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.
What is the SMILES notation for [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The canonical SMILES for [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is Cn1cncc1CN1CCC2(CCN(C3CCOCC3)CC2)C(CO)C1.
What is the InChIKey of [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The InChIKey is WIYUQMVJMPZANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-22-16-21-12-19(22)14-23-7-4-20(17(13-23)15-25)5-8-24(9-6-20)18-2-10-26-11-3-18/h12,16-18,25H,2-11,13-15H2,1H3.
What are the key properties of [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
[3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol has a molecular weight of 362.52 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylimidazol-4-yl)methyl]-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is sourced from PubChem (CID 74245860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).