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

C28H28N6O3 — CID 92823752

IUPACethyl 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
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1
InChIInChI=1S/C28H28N6O3/c1-3-37-25(35)20-9-11-22(12-10-20)34-26(36)28(19(2)31-34)17-21-7-4-5-8-23(21)33-16-15-32(18-24(28)33)27-29-13-6-14-30-27/h4-14,24H,3,15-18H2,1-2H3/t24-,28-/m1/s1
InChIKeyPFHCKQJRTYUXCR-UFHPHHKVSA-N
MW496.57 g/mol
LogP3.31
Rot. Bonds4

About 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

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 (PubChem CID 92823752) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID92823752
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1
InChIInChI=1S/C28H28N6O3/c1-3-37-25(35)20-9-11-22(12-10-20)34-26(36)28(19(2)31-34)17-21-7-4-5-8-23(21)33-16-15-32(18-24(28)33)27-29-13-6-14-30-27/h4-14,24H,3,15-18H2,1-2H3/t24-,28-/m1/s1
InChIKeyPFHCKQJRTYUXCR-UFHPHHKVSA-N
XLogP3.31
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,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-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 92823738
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
9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037077
(4aS,5R)-9-chloro-5'-methyl-2'-phenyl-3-pyrimidin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823684
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ncccn5)C[C@@H]43)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is PFHCKQJRTYUXCR-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-3-37-25(35)20-9-11-22(12-10-20)34-26(36)28(19(2)31-34)17-21-7-4-5-8-23(21)33-16-15-32(18-24(28)33)27-29-13-6-14-30-27/h4-14,24H,3,15-18H2,1-2H3/t24-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92823752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).