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

C42H48N4O4S — CID 91137296

IUPAC7-[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
SMILESC=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1c(COCCSc3nc4c(c(=O)n3CC=C)C(C)(C)Cc3ccccc3-4)cccc1-2
InChIInChI=1S/C42H48N4O4S/c1-6-21-45-38(48)34-36(43-39(45)50-8-3)31-18-14-16-29(32(31)26-42(34)19-12-9-13-20-42)27-49-23-24-51-40-44-35-30-17-11-10-15-28(30)25-41(4,5)33(35)37(47)46(40)22-7-2/h6-7,10-11,14-18H,1-2,8-9,12-13,19-27H2,3-5H3
InChIKeyWFVOROXGOYIAAL-UHFFFAOYSA-N
MW704.94 g/mol
LogP7.81
Rot. Bonds12

About 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

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 (PubChem CID 91137296) has the molecular formula C42H48N4O4S and a molecular weight of 704.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID91137296
Molecular FormulaC42H48N4O4S
Molecular Weight704.94 g/mol
Exact Mass704.34
IUPAC Name7-[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
SMILESC=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1c(COCCSc3nc4c(c(=O)n3CC=C)C(C)(C)Cc3ccccc3-4)cccc1-2
InChIInChI=1S/C42H48N4O4S/c1-6-21-45-38(48)34-36(43-39(45)50-8-3)31-18-14-16-29(32(31)26-42(34)19-12-9-13-20-42)27-49-23-24-51-40-44-35-30-17-11-10-15-28(30)25-41(4,5)33(35)37(47)46(40)22-7-2/h6-7,10-11,14-18H,1-2,8-9,12-13,19-27H2,3-5H3
InChIKeyWFVOROXGOYIAAL-UHFFFAOYSA-N
XLogP7.81
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1'-butanoyl-2-(2-methoxyethylsulfanyl)-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-one
CID 126628625
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
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
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958
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
3-ethyl-2-(2-phenylsulfanylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 134122164
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
15-ethyl-9,9-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896977
3-(2,2-dimethyloxan-4-yl)-2-propylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 3440582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1c(COCCSc3nc4c(c(=O)n3CC=C)C(C)(C)Cc3ccccc3-4)cccc1-2.
What is the InChIKey of 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?
The InChIKey is WFVOROXGOYIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O4S/c1-6-21-45-38(48)34-36(43-39(45)50-8-3)31-18-14-16-29(32(31)26-42(34)19-12-9-13-20-42)27-49-23-24-51-40-44-35-30-17-11-10-15-28(30)25-41(4,5)33(35)37(47)46(40)22-7-2/h6-7,10-11,14-18H,1-2,8-9,12-13,19-27H2,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 704.94 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91137296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).