(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C69H68N6O17 — CID 158692685

IUPAC(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCO)C[C@@H]2Cc1ccccc1.O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCO)CC2Cc1ccccc1.O=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCO)CC2Cc1ccccc1
InChIInChI=1S/C26H26N2O5.C25H24N2O6.C18H18N2O6/c1-18(30)22-16-28-21(14-19-8-4-2-5-9-19)15-27(12-13-29)26(32)23(28)25(24(22)31)33-17-20-10-6-3-7-11-20;28-12-11-26-14-19(13-17-7-3-1-4-8-17)27-15-20(25(31)32)22(29)23(21(27)24(26)30)33-16-18-9-5-2-6-10-18;21-7-6-19-9-12(8-11-4-2-1-3-5-11)20-10-13(18(25)26)15(22)16(23)14(20)17(19)24/h2-11,16,21,29H,12-15,17H2,1H3;1-10,15,19,28H,11-14,16H2,(H,31,32);1-5,10,12,21,23H,6-9H2,(H,25,26)/t21-;;/m0../s1
InChIKeyIGNZGCOBACIVSN-FGJQBABTSA-N
MW1253.33 g/mol
LogP5.70
Rot. Bonds21

About (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 158692685) has the molecular formula C69H68N6O17 and a molecular weight of 1253.33 g/mol. Its IUPAC name is (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID158692685
Molecular FormulaC69H68N6O17
Molecular Weight1253.33 g/mol
Exact Mass1252.46
IUPAC Name(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCO)C[C@@H]2Cc1ccccc1.O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCO)CC2Cc1ccccc1.O=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCO)CC2Cc1ccccc1
InChIInChI=1S/C26H26N2O5.C25H24N2O6.C18H18N2O6/c1-18(30)22-16-28-21(14-19-8-4-2-5-9-19)15-27(12-13-29)26(32)23(28)25(24(22)31)33-17-20-10-6-3-7-11-20;28-12-11-26-14-19(13-17-7-3-1-4-8-17)27-15-20(25(31)32)22(29)23(21(27)24(26)30)33-16-18-9-5-2-6-10-18;21-7-6-19-9-12(8-11-4-2-1-3-5-11)20-10-13(18(25)26)15(22)16(23)14(20)17(19)24/h2-11,16,21,29H,12-15,17H2,1H3;1-10,15,19,28H,11-14,16H2,(H,31,32);1-5,10,12,21,23H,6-9H2,(H,25,26)/t21-;;/m0../s1
InChIKeyIGNZGCOBACIVSN-FGJQBABTSA-N
XLogP5.70
TPSA317.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.33
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;bis((2S,3S)-13-acetyl-2-benzhydryl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione);(2S,3S)-2-benzhydryl-9,12-dioxo-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid;(2S,3S)-2-benzhydryl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 160989222
(4S)-4-benzyl-7,9-dihydroxy-2-(2-methoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 70368519
(4aS,11aS)-5-methyl-6,8-dioxo-7-phenylmethoxy-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxylic acid
CID 121422043
(4S)-7-hydroxy-2-(2-methoxyethyl)-4-[(2E,4Z)-2-methylhexa-2,4-dienyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 134384793
(4S)-4-benzyl-9-butoxy-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88613018
(2S)-2-benzyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxylic acid
CID 70368615
(1S,10S)-10-methyl-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxylic acid
CID 163235159
4-(cyclohexylmethyl)-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 67471611
(4S)-4-benzhydryl-N-methoxy-2-(2-methoxyethyl)-N-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 88612455
(1S,13R)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,13R)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1S,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,13S)-13-(fluoromethyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1S,13R)-13-(fluoromethyl)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,13R)-13-(fluoromethyl)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1S,13S)-13-(fluoromethyl)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,13S)-13-(fluoromethyl)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 159443120
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441

Frequently Asked Questions

What is the IUPAC name of (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 158692685) is (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is CC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCO)C[C@@H]2Cc1ccccc1.O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCO)CC2Cc1ccccc1.O=C(O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(CCO)CC2Cc1ccccc1.
What is the InChIKey of (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is IGNZGCOBACIVSN-FGJQBABTSA-N. The full InChI is InChI=1S/C26H26N2O5.C25H24N2O6.C18H18N2O6/c1-18(30)22-16-28-21(14-19-8-4-2-5-9-19)15-27(12-13-29)26(32)23(28)25(24(22)31)33-17-20-10-6-3-7-11-20;28-12-11-26-14-19(13-17-7-3-1-4-8-17)27-15-20(25(31)32)22(29)23(21(27)24(26)30)33-16-18-9-5-2-6-10-18;21-7-6-19-9-12(8-11-4-2-1-3-5-11)20-10-13(18(25)26)15(22)16(23)14(20)17(19)24/h2-11,16,21,29H,12-15,17H2,1H3;1-10,15,19,28H,11-14,16H2,(H,31,32);1-5,10,12,21,23H,6-9H2,(H,25,26)/t21-;;/m0../s1.
What are the key properties of (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 1253.33 g/mol, XLogP of 5.70, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 158692685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).