ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate

C25H27N3O3 — CID 92823738

IUPACethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCCC[C@@H]43)C2=O)cc1
InChIInChI=1S/C25H27N3O3/c1-3-31-23(29)18-11-13-20(14-12-18)28-24(30)25(17(2)26-28)16-19-8-4-5-9-21(19)27-15-7-6-10-22(25)27/h4-5,8-9,11-14,22H,3,6-7,10,15-16H2,1-2H3/t22-,25-/m1/s1
InChIKeyRSQSXHMSQDTUOP-RCZVLFRGSA-N
MW417.51 g/mol
LogP4.19
Rot. Bonds3

About ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate

ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate (PubChem CID 92823738) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
PubChem CID92823738
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCCC[C@@H]43)C2=O)cc1
InChIInChI=1S/C25H27N3O3/c1-3-31-23(29)18-11-13-20(14-12-18)28-24(30)25(17(2)26-28)16-19-8-4-5-9-21(19)27-15-7-6-10-22(25)27/h4-5,8-9,11-14,22H,3,6-7,10,15-16H2,1-2H3/t22-,25-/m1/s1
InChIKeyRSQSXHMSQDTUOP-RCZVLFRGSA-N
XLogP4.19
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate with MolForge

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Related Compounds

ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate
CID 17037151
ethyl 4-[(4aS,5S)-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 92823752
ethyl 4-[(4aS,5R)-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 92823751
ethyl 4-[(4aR,5R)-8-bromo-3,3'-dimethyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 124827925
ethyl 4-[(3R,4aR,5S)-3-benzyl-8-bromo-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 98204443
ethyl 4-[(4aR,5S)-8-bromo-3'-methyl-5'-oxo-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 124832739
ethyl 4-(8-bromo-3'-methyl-5'-oxo-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl)benzoate
CID 17037171
5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037088
ethyl 4-[8-bromo-3-(4-methoxyphenyl)-3'-methyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 17037169
ethyl 4-[(4aS,5S)-8-bromo-3-(4-methoxyphenyl)-3'-methyl-5'-oxospiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-1'-yl]benzoate
CID 98204441
(4aR,5R)-3-(2-hydroxyethyl)-5'-methyl-2'-(4-methylphenyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124805705
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate?
The IUPAC name of ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate (CID 92823738) is ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate?
The canonical SMILES for ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCCC[C@@H]43)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate?
The InChIKey is RSQSXHMSQDTUOP-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-31-23(29)18-11-13-20(14-12-18)28-24(30)25(17(2)26-28)16-19-8-4-5-9-21(19)27-15-7-6-10-22(25)27/h4-5,8-9,11-14,22H,3,6-7,10,15-16H2,1-2H3/t22-,25-/m1/s1.
What are the key properties of ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate?
ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate is sourced from PubChem (CID 92823738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).