3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one

C29H34N2O3 — CID 91343337

IUPAC3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
SMILESCOc1cccc(C2=CC3(CCN(C(=O)C=C(C=Cc4ccccc4)C(C)(C)C)CC3)ON2)c1
InChIInChI=1S/C29H34N2O3/c1-28(2,3)24(14-13-22-9-6-5-7-10-22)20-27(32)31-17-15-29(16-18-31)21-26(30-34-29)23-11-8-12-25(19-23)33-4/h5-14,19-21,30H,15-18H2,1-4H3
InChIKeyBDISITPONSLHSW-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.62
Rot. Bonds5

About 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one

3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one (PubChem CID 91343337) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
PubChem CID91343337
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
SMILESCOc1cccc(C2=CC3(CCN(C(=O)C=C(C=Cc4ccccc4)C(C)(C)C)CC3)ON2)c1
InChIInChI=1S/C29H34N2O3/c1-28(2,3)24(14-13-22-9-6-5-7-10-22)20-27(32)31-17-15-29(16-18-31)21-26(30-34-29)23-11-8-12-25(19-23)33-4/h5-14,19-21,30H,15-18H2,1-4H3
InChIKeyBDISITPONSLHSW-UHFFFAOYSA-N
XLogP5.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-N-(4-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91347677
N-(2-ethylphenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90892410
N-(3-chlorophenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90850502
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91209047
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 91148342
2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone
CID 91428603
O-[[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(3-methoxyphenyl)carbamothioate
CID 90933555
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
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-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one (CID 91343337) is 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one is COc1cccc(C2=CC3(CCN(C(=O)C=C(C=Cc4ccccc4)C(C)(C)C)CC3)ON2)c1.
What is the InChIKey of 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
The InChIKey is BDISITPONSLHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-28(2,3)24(14-13-22-9-6-5-7-10-22)20-27(32)31-17-15-29(16-18-31)21-26(30-34-29)23-11-8-12-25(19-23)33-4/h5-14,19-21,30H,15-18H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one has a molecular weight of 458.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 91343337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).