(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one

C19H28N4O3 — CID 132770926

IUPAC(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCC(=O)N1CC2(CCN(C(=O)/C=C/c3cnc[nH]3)CC2)CC(O)C1(C)C
InChIInChI=1S/C19H28N4O3/c1-14(24)23-12-19(10-16(25)18(23,2)3)6-8-22(9-7-19)17(26)5-4-15-11-20-13-21-15/h4-5,11,13,16,25H,6-10,12H2,1-3H3,(H,20,21)/b5-4+
InChIKeyKBOXCGMHFCLRKP-SNAWJCMRSA-N
MW360.46 g/mol
LogP1.42
Rot. Bonds2

About (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one

(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 132770926) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID132770926
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCC(=O)N1CC2(CCN(C(=O)/C=C/c3cnc[nH]3)CC2)CC(O)C1(C)C
InChIInChI=1S/C19H28N4O3/c1-14(24)23-12-19(10-16(25)18(23,2)3)6-8-22(9-7-19)17(26)5-4-15-11-20-13-21-15/h4-5,11,13,16,25H,6-10,12H2,1-3H3,(H,20,21)/b5-4+
InChIKeyKBOXCGMHFCLRKP-SNAWJCMRSA-N
XLogP1.42
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one with MolForge

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Related Compounds

1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124962828
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124985805
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125009214
1-[4-hydroxy-3,3-dimethyl-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 110156043
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124975835
3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide
CID 132776686
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125011492
1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 155987928
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
1-[(4R)-4-hydroxy-3,3-dimethyl-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124941194
3-(1H-imidazol-5-yl)-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
CID 67079359
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 132770926) is (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one is CC(=O)N1CC2(CCN(C(=O)/C=C/c3cnc[nH]3)CC2)CC(O)C1(C)C.
What is the InChIKey of (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is KBOXCGMHFCLRKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-14(24)23-12-19(10-16(25)18(23,2)3)6-8-22(9-7-19)17(26)5-4-15-11-20-13-21-15/h4-5,11,13,16,25H,6-10,12H2,1-3H3,(H,20,21)/b5-4+.
What are the key properties of (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one?
(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 360.46 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 132770926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).