2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C17H28N4O2 — CID 72847828

IUPAC2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(O)CN1CC2(CCC1=O)CCN(Cc1cncn1C)CC2
InChIInChI=1S/C17H28N4O2/c1-14(22)10-21-12-17(4-3-16(21)23)5-7-20(8-6-17)11-15-9-18-13-19(15)2/h9,13-14,22H,3-8,10-12H2,1-2H3
InChIKeyJNICMRRHWPYTPN-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.01
Rot. Bonds4

About 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72847828) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72847828
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(O)CN1CC2(CCC1=O)CCN(Cc1cncn1C)CC2
InChIInChI=1S/C17H28N4O2/c1-14(22)10-21-12-17(4-3-16(21)23)5-7-20(8-6-17)11-15-9-18-13-19(15)2/h9,13-14,22H,3-8,10-12H2,1-2H3
InChIKeyJNICMRRHWPYTPN-UHFFFAOYSA-N
XLogP1.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-Cyclohexylimidazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72933218
[9-(2-Methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-(3-methylimidazol-4-yl)methanone
CID 97408794
2-(3-Hydroxypropyl)-9-[(4-methyl-1H-imidazol-2-YL)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70707317
2-(2-hydroxypropyl)-9-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72930944
(6S)-2-(2-methoxyethyl)-8-(1-methylimidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 125159569
1-Ethyl-8-[(3-methylimidazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155854865
2-(2-methoxyethyl)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 98897244
2-(2-methoxyethyl)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98897476
[6-[(2-butyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 126463791
N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-6-azaspiro[2.5]octane-1-carboxamide dihydrochloride
CID 145930753
2-[1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]acetamide
CID 57993669
1-[4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 146626344

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72847828) is 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CC(O)CN1CC2(CCC1=O)CCN(Cc1cncn1C)CC2.
What is the InChIKey of 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JNICMRRHWPYTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-14(22)10-21-12-17(4-3-16(21)23)5-7-20(8-6-17)11-15-9-18-13-19(15)2/h9,13-14,22H,3-8,10-12H2,1-2H3.
What are the key properties of 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 320.44 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-9-[(3-methylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72847828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).