9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H34N4O2 — CID 70783915

IUPAC9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nccn1CCCN1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C21H34N4O2/c1-18-22-9-14-24(18)11-3-10-23-12-7-21(8-13-23)6-5-20(26)25(17-21)16-19-4-2-15-27-19/h9,14,19H,2-8,10-13,15-17H2,1H3
InChIKeyBKKNVSZVUJPWEK-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.47
Rot. Bonds6

About 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70783915) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70783915
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nccn1CCCN1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C21H34N4O2/c1-18-22-9-14-24(18)11-3-10-23-12-7-21(8-13-23)6-5-20(26)25(17-21)16-19-4-2-15-27-19/h9,14,19H,2-8,10-13,15-17H2,1H3
InChIKeyBKKNVSZVUJPWEK-UHFFFAOYSA-N
XLogP2.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-9-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70707169
2-ethyl-9-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70777392
2-isopropyl-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72940511
2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 118746912
(3S,7aR,11aR)-3-isopropyl-9-[(1-methylimidazol-2-yl)methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 172054363
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
7-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72843547
7-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72862931
[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone
CID 129329501

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70783915) is 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1nccn1CCCN1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1.
What is the InChIKey of 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BKKNVSZVUJPWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-18-22-9-14-24(18)11-3-10-23-12-7-21(8-13-23)6-5-20(26)25(17-21)16-19-4-2-15-27-19/h9,14,19H,2-8,10-13,15-17H2,1H3.
What are the key properties of 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 374.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-methylimidazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70783915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).