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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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).