3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

C22H20N2O3S — CID 15055703

IUPAC3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCSc1c(C#N)c(=O)n2ccc(C)cc2c1C(=O)OCCCc1ccccc1
InChIInChI=1S/C22H20N2O3S/c1-15-10-11-24-18(13-15)19(20(28-2)17(14-23)21(24)25)22(26)27-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyMACZZUXEENQEGM-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.99
Rot. Bonds6

About 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate

3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (PubChem CID 15055703) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
PubChem CID15055703
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
SMILESCSc1c(C#N)c(=O)n2ccc(C)cc2c1C(=O)OCCCc1ccccc1
InChIInChI=1S/C22H20N2O3S/c1-15-10-11-24-18(13-15)19(20(28-2)17(14-23)21(24)25)22(26)27-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyMACZZUXEENQEGM-UHFFFAOYSA-N
XLogP3.99
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 19843299
3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate
CID 14551504
1-[2-(2-methylphenyl)acetyl]-2-methylsulfanyl-4-oxoquinolizine-3-carbonitrile
CID 14373129
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955
cyclohex-2-en-1-yl 3-cyano-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate
CID 15055648
3-phenylpropyl 3-[1-(3-phenylpropoxycarbonyl)indolizin-3-yl]indolizine-1-carboxylate
CID 25189123
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
ethyl 3-cyano-2-[(1,2-diethylpyrazolidin-4-yl)amino]-4-oxoquinolizine-1-carboxylate
CID 14551503
4-phenylbutyl 2-oxopyridine-1-carboxylate
CID 131746474
ethyl 3-cyano-4-oxo-2-(pyridin-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852386

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate (CID 15055703) is 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is CSc1c(C#N)c(=O)n2ccc(C)cc2c1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
The InChIKey is MACZZUXEENQEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-10-11-24-18(13-15)19(20(28-2)17(14-23)21(24)25)22(26)27-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3.
What are the key properties of 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-8-methyl-2-methylsulfanyl-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 15055703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).