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

C32H33N3O3 — CID 17037151

IUPACethyl 4-(3-benzyl-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)C3(Cc4ccccc4N4CCC(Cc5ccccc5)CC43)C2=O)cc1
InChIInChI=1S/C32H33N3O3/c1-3-38-30(36)25-13-15-27(16-14-25)35-31(37)32(22(2)33-35)21-26-11-7-8-12-28(26)34-18-17-24(20-29(32)34)19-23-9-5-4-6-10-23/h4-16,24,29H,3,17-21H2,1-2H3
InChIKeyAIFIMNLSXRPGEV-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.66
Rot. Bonds5

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

ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate (PubChem CID 17037151) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate
PubChem CID17037151
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Nameethyl 4-(3-benzyl-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)C3(Cc4ccccc4N4CCC(Cc5ccccc5)CC43)C2=O)cc1
InChIInChI=1S/C32H33N3O3/c1-3-38-30(36)25-13-15-27(16-14-25)35-31(37)32(22(2)33-35)21-26-11-7-8-12-28(26)34-18-17-24(20-29(32)34)19-23-9-5-4-6-10-23/h4-16,24,29H,3,17-21H2,1-2H3
InChIKeyAIFIMNLSXRPGEV-UHFFFAOYSA-N
XLogP5.66
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037064
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
(3S,4aR,5S)-3-benzyl-9-chloro-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124528210
3-benzyl-9-chloro-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037072
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
(3R,4aS,5S)-3-benzyl-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124808452
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzyl-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-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate (CID 17037151) is ethyl 4-(3-benzyl-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-(3-benzyl-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-(3-benzyl-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)C3(Cc4ccccc4N4CCC(Cc5ccccc5)CC43)C2=O)cc1.
What is the InChIKey of ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate?
The InChIKey is AIFIMNLSXRPGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-3-38-30(36)25-13-15-27(16-14-25)35-31(37)32(22(2)33-35)21-26-11-7-8-12-28(26)34-18-17-24(20-29(32)34)19-23-9-5-4-6-10-23/h4-16,24,29H,3,17-21H2,1-2H3.
What are the key properties of ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate?
ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate has a molecular weight of 507.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzyl-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl)benzoate is sourced from PubChem (CID 17037151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).