9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

C20H30N4O2 — CID 72858082

IUPAC9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(C(=O)CC(C)n1ccnc1C)CC2
InChIInChI=1S/C20H30N4O2/c1-4-10-23-15-20(6-5-18(23)25)7-11-22(12-8-20)19(26)14-16(2)24-13-9-21-17(24)3/h4,9,13,16H,1,5-8,10-12,14-15H2,2-3H3
InChIKeyJMGBVZXSQXLNRH-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.56
Rot. Bonds5

About 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72858082) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72858082
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(C(=O)CC(C)n1ccnc1C)CC2
InChIInChI=1S/C20H30N4O2/c1-4-10-23-15-20(6-5-18(23)25)7-11-22(12-8-20)19(26)14-16(2)24-13-9-21-17(24)3/h4,9,13,16H,1,5-8,10-12,14-15H2,2-3H3
InChIKeyJMGBVZXSQXLNRH-UHFFFAOYSA-N
XLogP2.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 56802163
3-({4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2,8-diazaspiro[4.5]decane
CID 56906160
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-(3-methyl-2-buten-1-yl)-8-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72838620
2-[4-(1H-imidazol-1-yl)butanoyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
CID 72873945
1-[(1-isopropyl-4-piperidinyl)acetyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
CID 72880762
2-(Cyclopropylmethyl)-9-[3-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72890498
1-(cyclopentylcarbonyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 72913891
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
2-isopropyl-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72940511
7-cyclopentyl-2-[4-(1H-imidazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72841640

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72858082) is 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(C(=O)CC(C)n1ccnc1C)CC2.
What is the InChIKey of 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JMGBVZXSQXLNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-10-23-15-20(6-5-18(23)25)7-11-22(12-8-20)19(26)14-16(2)24-13-9-21-17(24)3/h4,9,13,16H,1,5-8,10-12,14-15H2,2-3H3.
What are the key properties of 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 358.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-methylimidazol-1-yl)butanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72858082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).