6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid

C107H108Cl6N14O12 — CID 158343054

About 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid

6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 158343054) has the molecular formula C107H108Cl6N14O12 and a molecular weight of 1994.84 g/mol. Its IUPAC name is 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 158343054
• Molecular Formula: C107H108Cl6N14O12
• Molecular Weight: 1994.84 g/mol
• Exact Mass: 1990.64
• IUPAC Name: 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)N(Cc2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C36H37Cl2N5O4.C36H36Cl2N4O4.C35H35Cl2N5O4/c1-19-14-26(15-20(2)32(19)38)47-13-7-8-27-28-11-12-29(37)31(30-22(4)40-41(6)23(30)5)33(28)43-17-21(3)42(35(44)34(27)43)18-25-10-9-24(16-39-25)36(45)46;1-20-17-26(18-21(2)32(20)38)46-16-6-7-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-14-41(35(43)34(27)42)19-24-8-10-25(11-9-24)36(44)45;1-19-15-25(16-20(2)31(19)37)46-14-6-7-26-27-10-11-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-13-12-41(34(43)33(26)42)18-24-9-8-23(17-38-24)35(44)45/h9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,45,46);8-13,17-18H,6-7,14-16,19H2,1-5H3,(H,44,45);8-11,15-17H,6-7,12-14,18H2,1-5H3,(H,44,45)/t21-;;/m0../s1
• InChIKey: GRJSSQLOQYEQBK-FGJQBABTSA-N
• XLogP: 23.02
• TPSA: 294.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.84
LogP ≤ 5	23.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid (CID 158343054) is 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)N(Cc2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl.

What is the InChIKey of 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid?

The InChIKey is GRJSSQLOQYEQBK-FGJQBABTSA-N. The full InChI is InChI=1S/C36H37Cl2N5O4.C36H36Cl2N4O4.C35H35Cl2N5O4/c1-19-14-26(15-20(2)32(19)38)47-13-7-8-27-28-11-12-29(37)31(30-22(4)40-41(6)23(30)5)33(28)43-17-21(3)42(35(44)34(27)43)18-25-10-9-24(16-39-25)36(45)46;1-20-17-26(18-21(2)32(20)38)46-16-6-7-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-14-41(35(43)34(27)42)19-24-8-10-25(11-9-24)36(44)45;1-19-15-25(16-20(2)31(19)37)46-14-6-7-26-27-10-11-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-13-12-41(34(43)33(26)42)18-24-9-8-23(17-38-24)35(44)45/h9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,45,46);8-13,17-18H,6-7,14-16,19H2,1-5H3,(H,44,45);8-11,15-17H,6-7,12-14,18H2,1-5H3,(H,44,45)/t21-;;/m0../s1.

What are the key properties of 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid?

6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 1994.84 g/mol, XLogP of 23.02, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid;4-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158343054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).