(6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid

C66H82F3N11O9S — CID 159583889

About (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid

(6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid (PubChem CID 159583889) has the molecular formula C66H82F3N11O9S and a molecular weight of 1262.51 g/mol. Its IUPAC name is (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid
• PubChem CID: 159583889
• Molecular Formula: C66H82F3N11O9S
• Molecular Weight: 1262.51 g/mol
• Exact Mass: 1261.60
• IUPAC Name: (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid
• SMILES: CC1C(=O)N(c2cccc(C(F)(F)F)c2)CC2CCCCN21.NC1CCC([C@@H](NC(=O)[C@H]2CC[C@@H]3C(=O)N(CCCc4ccccc4)CC(=O)N23)C(=O)c2nc3ccccc3s2)CC1.O=C(O)CCNC(=O)c1cc2n(c1)CCN(CCC1CCNCC1)C2=O
• InChI: InChI=1S/C32H37N5O4S.C18H26N4O4.C16H19F3N2O/c33-22-14-12-21(13-15-22)28(29(39)31-34-23-10-4-5-11-26(23)42-31)35-30(40)24-16-17-25-32(41)36(19-27(38)37(24)25)18-6-9-20-7-2-1-3-8-20;23-16(24)3-7-20-17(25)14-11-15-18(26)21(9-10-22(15)12-14)8-4-13-1-5-19-6-2-13;1-11-15(22)21(10-14-6-2-3-8-20(11)14)13-7-4-5-12(9-13)16(17,18)19/h1-5,7-8,10-11,21-22,24-25,28H,6,9,12-19,33H2,(H,35,40);11-13,19H,1-10H2,(H,20,25)(H,23,24);4-5,7,9,11,14H,2-3,6,8,10H2,1H3/t21?,22?,24-,25-,28-;;/m1../s1
• InChIKey: MJJDDEKJFFIOBY-WFMIIZPGSA-N
• XLogP: 7.15
• TPSA: 252.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.51
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid?

The IUPAC name of (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid (CID 159583889) is (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid.

What is the SMILES notation for (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid?

The canonical SMILES for (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid is CC1C(=O)N(c2cccc(C(F)(F)F)c2)CC2CCCCN21.NC1CCC([C@@H](NC(=O)[C@H]2CC[C@@H]3C(=O)N(CCCc4ccccc4)CC(=O)N23)C(=O)c2nc3ccccc3s2)CC1.O=C(O)CCNC(=O)c1cc2n(c1)CCN(CCC1CCNCC1)C2=O.

What is the InChIKey of (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid?

The InChIKey is MJJDDEKJFFIOBY-WFMIIZPGSA-N. The full InChI is InChI=1S/C32H37N5O4S.C18H26N4O4.C16H19F3N2O/c33-22-14-12-21(13-15-22)28(29(39)31-34-23-10-4-5-11-26(23)42-31)35-30(40)24-16-17-25-32(41)36(19-27(38)37(24)25)18-6-9-20-7-2-1-3-8-20;23-16(24)3-7-20-17(25)14-11-15-18(26)21(9-10-22(15)12-14)8-4-13-1-5-19-6-2-13;1-11-15(22)21(10-14-6-2-3-8-20(11)14)13-7-4-5-12(9-13)16(17,18)19/h1-5,7-8,10-11,21-22,24-25,28H,6,9,12-19,33H2,(H,35,40);11-13,19H,1-10H2,(H,20,25)(H,23,24);4-5,7,9,11,14H,2-3,6,8,10H2,1H3/t21?,22?,24-,25-,28-;;/m1../s1.

What are the key properties of (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid?

(6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid has a molecular weight of 1262.51 g/mol, XLogP of 7.15, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8aR)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1,4-dioxo-2-(3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-6-carboxamide;4-methyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-3-one;3-[[1-oxo-2-(2-piperidin-4-ylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159583889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).