9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H32N4O2 — CID 70715009

IUPAC9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(CCCn3ccnc3)CC2)CN1CC1CCCO1
InChIInChI=1S/C20H32N4O2/c25-19-4-5-20(16-24(19)15-18-3-1-14-26-18)6-11-22(12-7-20)9-2-10-23-13-8-21-17-23/h8,13,17-18H,1-7,9-12,14-16H2
InChIKeyDTLXZELGCRALKJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.16
Rot. Bonds6

About 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70715009) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70715009
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(CCCn3ccnc3)CC2)CN1CC1CCCO1
InChIInChI=1S/C20H32N4O2/c25-19-4-5-20(16-24(19)15-18-3-1-14-26-18)6-11-22(12-7-20)9-2-10-23-13-8-21-17-23/h8,13,17-18H,1-7,9-12,14-16H2
InChIKeyDTLXZELGCRALKJ-UHFFFAOYSA-N
XLogP2.16
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 118746912
2-[3-(1H-imidazol-1-yl)propyl]-9-(3-morpholinylacetyl)-2,9-diazaspiro[5.5]undecan-3-one dihydrochloride
CID 72837357
2-[3-(1H-imidazol-1-yl)propyl]-9-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72887862
9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72896634
2-(2-hydroxypropyl)-9-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72930944
[2-Methyl-8-(1-methylimidazole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 124045062
[(5R)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97502462
[(5S)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97502463
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-[(2R)-oxolan-2-yl]methanone
CID 131652611
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-[(2S)-oxolan-2-yl]methanone
CID 133137539
8-[(4,4-difluorocyclohexyl)carbonyl]-3-(1H-imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172673308
4-(3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)morpholine
CID 26398231

Frequently Asked Questions

What is the IUPAC name of 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70715009) is 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(CCCn3ccnc3)CC2)CN1CC1CCCO1.
What is the InChIKey of 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DTLXZELGCRALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c25-19-4-5-20(16-24(19)15-18-3-1-14-26-18)6-11-22(12-7-20)9-2-10-23-13-8-21-17-23/h8,13,17-18H,1-7,9-12,14-16H2.
What are the key properties of 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-imidazol-1-ylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70715009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).