3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid

C68H73N7O9 — CID 162156132

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(C(=O)N3CCN4CCCC4C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCN4CCCC4C3)c2)cc1
InChIInChI=1S/C29H33N5O2.C22H24N2O3.C17H16O4/c1-19-6-8-22(9-7-19)23-13-24(28(35)32-20(2)26-16-30-21(3)31-17-26)15-25(14-23)29(36)34-12-11-33-10-4-5-27(33)18-34;1-15-4-6-16(7-5-15)17-11-18(13-19(12-17)22(26)27)21(25)24-10-9-23-8-2-3-20(23)14-24;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12/h6-9,13-17,20,27H,4-5,10-12,18H2,1-3H3,(H,32,35);4-7,11-13,20H,2-3,8-10,14H2,1H3,(H,26,27);4-10H,3H2,1-2H3,(H,18,19)/t20-,27?;;/m1../s1
InChIKeyZLVRLZOUNNPKSH-XEIOWTHHSA-N
MW1132.37 g/mol
LogP10.99
Rot. Bonds12

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid (PubChem CID 162156132) has the molecular formula C68H73N7O9 and a molecular weight of 1132.37 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid
PubChem CID162156132
Molecular FormulaC68H73N7O9
Molecular Weight1132.37 g/mol
Exact Mass1131.55
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(C(=O)N3CCN4CCCC4C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCN4CCCC4C3)c2)cc1
InChIInChI=1S/C29H33N5O2.C22H24N2O3.C17H16O4/c1-19-6-8-22(9-7-19)23-13-24(28(35)32-20(2)26-16-30-21(3)31-17-26)15-25(14-23)29(36)34-12-11-33-10-4-5-27(33)18-34;1-15-4-6-16(7-5-15)17-11-18(13-19(12-17)22(26)27)21(25)24-10-9-23-8-2-3-20(23)14-24;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12/h6-9,13-17,20,27H,4-5,10-12,18H2,1-3H3,(H,32,35);4-7,11-13,20H,2-3,8-10,14H2,1H3,(H,26,27);4-10H,3H2,1-2H3,(H,18,19)/t20-,27?;;/m1../s1
InChIKeyZLVRLZOUNNPKSH-XEIOWTHHSA-N
XLogP10.99
TPSA202.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.37
LogP ≤ 510.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid (CID 162156132) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid is CCOC(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(C(=O)N3CCN4CCCC4C3)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(C(=O)N3CCN4CCCC4C3)c2)cc1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid?
The InChIKey is ZLVRLZOUNNPKSH-XEIOWTHHSA-N. The full InChI is InChI=1S/C29H33N5O2.C22H24N2O3.C17H16O4/c1-19-6-8-22(9-7-19)23-13-24(28(35)32-20(2)26-16-30-21(3)31-17-26)15-25(14-23)29(36)34-12-11-33-10-4-5-27(33)18-34;1-15-4-6-16(7-5-15)17-11-18(13-19(12-17)22(26)27)21(25)24-10-9-23-8-2-3-20(23)14-24;1-3-21-17(20)15-9-13(8-14(10-15)16(18)19)12-6-4-11(2)5-7-12/h6-9,13-17,20,27H,4-5,10-12,18H2,1-3H3,(H,32,35);4-7,11-13,20H,2-3,8-10,14H2,1H3,(H,26,27);4-10H,3H2,1-2H3,(H,18,19)/t20-,27?;;/m1../s1.
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid has a molecular weight of 1132.37 g/mol, XLogP of 10.99, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)benzoic acid;3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-5-(4-methylphenyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide;3-ethoxycarbonyl-5-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 162156132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).