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

C29H29N5O3 — CID 92823751

IUPACethyl 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
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@@H]43)C2=O)cc1
InChIInChI=1S/C29H29N5O3/c1-3-37-27(35)21-11-13-23(14-12-21)34-28(36)29(20(2)31-34)18-22-8-4-5-9-24(22)33-17-16-32(19-25(29)33)26-10-6-7-15-30-26/h4-15,25H,3,16-19H2,1-2H3/t25-,29+/m1/s1
InChIKeyWJJVOBVNXCFQJH-IRPSRAIASA-N
MW495.58 g/mol
LogP3.92
Rot. Bonds4

About 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

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 (PubChem CID 92823751) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID92823751
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@@H]43)C2=O)cc1
InChIInChI=1S/C29H29N5O3/c1-3-37-27(35)21-11-13-23(14-12-21)34-28(36)29(20(2)31-34)18-22-8-4-5-9-24(22)33-17-16-32(19-25(29)33)26-10-6-7-15-30-26/h4-15,25H,3,16-19H2,1-2H3/t25-,29+/m1/s1
InChIKeyWJJVOBVNXCFQJH-IRPSRAIASA-N
XLogP3.92
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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-[(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-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 92823738
(4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124528217
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
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204463
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
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
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@@H]43)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is WJJVOBVNXCFQJH-IRPSRAIASA-N. The full InChI is InChI=1S/C29H29N5O3/c1-3-37-27(35)21-11-13-23(14-12-21)34-28(36)29(20(2)31-34)18-22-8-4-5-9-24(22)33-17-16-32(19-25(29)33)26-10-6-7-15-30-26/h4-15,25H,3,16-19H2,1-2H3/t25-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).