2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one

C18H27N5O3 — CID 154775940

IUPAC2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCC2(CC1)CN(C(=O)Cn1nccn1)CCO2
InChIInChI=1S/C18H27N5O3/c1-3-4-15(2)17(25)21-9-5-18(6-10-21)14-22(11-12-26-18)16(24)13-23-19-7-8-20-23/h4,7-8H,3,5-6,9-14H2,1-2H3
InChIKeyALPDERMFVOWVDZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.85
Rot. Bonds4

About 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one

2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one (PubChem CID 154775940) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one
PubChem CID154775940
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CCC2(CC1)CN(C(=O)Cn1nccn1)CCO2
InChIInChI=1S/C18H27N5O3/c1-3-4-15(2)17(25)21-9-5-18(6-10-21)14-22(11-12-26-18)16(24)13-23-19-7-8-20-23/h4,7-8H,3,5-6,9-14H2,1-2H3
InChIKeyALPDERMFVOWVDZ-UHFFFAOYSA-N
XLogP0.85
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 131932589
(Z)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpent-2-en-1-one
CID 107406314
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 138382516
3-fluoro-1-[(Z)-2-methylpent-2-enoyl]pyrrolidine-3-carboxylic acid
CID 115731688
(Z)-1-[(2R)-2-ethylmorpholin-4-yl]-2-methylpent-2-en-1-one
CID 95154056
1-[9-(3-methylcyclohexanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-(tetrazol-1-yl)ethanone
CID 167771813
1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone
CID 131940633
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
CID 156603509
cyclopent-3-en-1-yl-[9-(1-ethylpyrazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131895640
N-tert-butyl-4-(2-ethoxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 131942042
2-methyl-4-(2-pyrazol-1-ylacetyl)morpholine-2-carboxamide
CID 73439576

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one (CID 154775940) is 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one is CCC=C(C)C(=O)N1CCC2(CC1)CN(C(=O)Cn1nccn1)CCO2.
What is the InChIKey of 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one?
The InChIKey is ALPDERMFVOWVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-3-4-15(2)17(25)21-9-5-18(6-10-21)14-22(11-12-26-18)16(24)13-23-19-7-8-20-23/h4,7-8H,3,5-6,9-14H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one?
2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one has a molecular weight of 361.45 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(triazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]pent-2-en-1-one is sourced from PubChem (CID 154775940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).