1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one

C26H33N3O3S — CID 126628625

IUPAC1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one
SMILESC=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)CCC)CC1)Cc1ccccc1-2
InChIInChI=1S/C26H33N3O3S/c1-4-8-21(30)28-14-11-26(12-15-28)18-19-9-6-7-10-20(19)23-22(26)24(31)29(13-5-2)25(27-23)33-17-16-32-3/h5-7,9-10H,2,4,8,11-18H2,1,3H3
InChIKeyCUZPFMKAZXSAPA-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.05
Rot. Bonds8

About 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one

1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one (PubChem CID 126628625) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one
PubChem CID126628625
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one
SMILESC=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)CCC)CC1)Cc1ccccc1-2
InChIInChI=1S/C26H33N3O3S/c1-4-8-21(30)28-14-11-26(12-15-28)18-19-9-6-7-10-20(19)23-22(26)24(31)29(13-5-2)25(27-23)33-17-16-32-3/h5-7,9-10H,2,4,8,11-18H2,1,3H3
InChIKeyCUZPFMKAZXSAPA-UHFFFAOYSA-N
XLogP4.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 161393524
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide
CID 46871604
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
1'-benzoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one;3-(cyclopropylmethyl)-2-(2-methoxyethylsulfanyl)-5,5-dimethyl-6H-benzo[h]quinazolin-4-one;2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]acetic acid;2-ethylsulfanyl-9-methoxy-3,5,5-trimethyl-6H-benzo[h]quinazolin-4-one;methyl 2-(2-methoxyethylsulfanyl)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazoline-8-carboxylate
CID 159271440
7-[2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethoxymethyl]-2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 91137296
tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate
CID 134257147
2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 46871602
2-[(5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-2-yl)sulfanyl]acetamide;5,5-dimethyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-6H-benzo[h]quinazolin-4-one;2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-(ethylamino)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-(2-hydroxyethylsulfanyl)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one;2-(2-methoxyethylsulfanyl)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one;2-(2-methoxyethylsulfanyl)-6-methyl-3-prop-2-enyl-5,6-dihydrobenzo[h]quinazolin-4-one
CID 159233150
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958
2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one
CID 159810352
2-[2-[(2-ethylsulfanyl-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl)oxy]ethyl]isoindole-1,3-dione
CID 90011379

Frequently Asked Questions

What is the IUPAC name of 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one?
The IUPAC name of 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one (CID 126628625) is 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one.
What is the SMILES notation for 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one?
The canonical SMILES for 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one is C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)CCC)CC1)Cc1ccccc1-2.
What is the InChIKey of 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one?
The InChIKey is CUZPFMKAZXSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-4-8-21(30)28-14-11-26(12-15-28)18-19-9-6-7-10-20(19)23-22(26)24(31)29(13-5-2)25(27-23)33-17-16-32-3/h5-7,9-10H,2,4,8,11-18H2,1,3H3.
What are the key properties of 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one?
1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one has a molecular weight of 467.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one is sourced from PubChem (CID 126628625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).