ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate

C21H23N3O3 — CID 24774427

IUPACethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate
SMILESCCOC(=O)[C@]1(C#N)Cc2c(c3ccccc3n(C)c2=O)N2CCCC[C@H]21
InChIInChI=1S/C21H23N3O3/c1-3-27-20(26)21(13-22)12-15-18(24-11-7-6-10-17(21)24)14-8-4-5-9-16(14)23(2)19(15)25/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3/t17-,21-/m0/s1
InChIKeyNDFNTCKMVHCJMN-UWJYYQICSA-N
MW365.43 g/mol
LogP2.53
Rot. Bonds2

About ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate

ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate (PubChem CID 24774427) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate
PubChem CID24774427
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate
SMILESCCOC(=O)[C@]1(C#N)Cc2c(c3ccccc3n(C)c2=O)N2CCCC[C@H]21
InChIInChI=1S/C21H23N3O3/c1-3-27-20(26)21(13-22)12-15-18(24-11-7-6-10-17(21)24)14-8-4-5-9-16(14)23(2)19(15)25/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3/t17-,21-/m0/s1
InChIKeyNDFNTCKMVHCJMN-UWJYYQICSA-N
XLogP2.53
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate?
The IUPAC name of ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate (CID 24774427) is ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate.
What is the SMILES notation for ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate?
The canonical SMILES for ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate is CCOC(=O)[C@]1(C#N)Cc2c(c3ccccc3n(C)c2=O)N2CCCC[C@H]21.
What is the InChIKey of ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate?
The InChIKey is NDFNTCKMVHCJMN-UWJYYQICSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-27-20(26)21(13-22)12-15-18(24-11-7-6-10-17(21)24)14-8-4-5-9-16(14)23(2)19(15)25/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate?
ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate is sourced from PubChem (CID 24774427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).