3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one

C25H29N3O2 — CID 69323414

IUPAC3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cn1
InChIInChI=1S/C25H29N3O2/c1-24(2,3)22-11-9-19(18-26-22)10-12-23(29)28-15-13-25(14-16-28)17-21(27-30-25)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyWXALSJJYKCOPIE-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.58
Rot. Bonds3

About 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one

3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one (PubChem CID 69323414) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
PubChem CID69323414
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cn1
InChIInChI=1S/C25H29N3O2/c1-24(2,3)22-11-9-19(18-26-22)10-12-23(29)28-15-13-25(14-16-28)17-21(27-30-25)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyWXALSJJYKCOPIE-UHFFFAOYSA-N
XLogP4.58
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
CID 69319141
2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 76685034
3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 69278500
4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
CID 134789729
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
CID 173159248
1-[3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 123292550
3-phenyl-8-propan-2-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58873306
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69321279
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831
N-(2-tert-butyl-6-methylphenyl)-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323897
N-(3-methylsulfanylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964833
5,5,5-trifluoro-1-[3-(4-methylsulfanylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one;dihydrate
CID 144649404

Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one (CID 69323414) is 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cn1.
What is the InChIKey of 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
The InChIKey is WXALSJJYKCOPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-24(2,3)22-11-9-19(18-26-22)10-12-23(29)28-15-13-25(14-16-28)17-21(27-30-25)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one is sourced from PubChem (CID 69323414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).