5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid

C108H104Cl6N14O12 — CID 157306462

About 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid

5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid (PubChem CID 157306462) has the molecular formula C108H104Cl6N14O12 and a molecular weight of 2002.82 g/mol. Its IUPAC name is 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid
• PubChem CID: 157306462
• Molecular Formula: C108H104Cl6N14O12
• Molecular Weight: 2002.82 g/mol
• Exact Mass: 1998.61
• IUPAC Name: 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2ccc(C(=O)O)c4ncccc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C39H37Cl2N5O4.C35H34Cl2N4O4.C34H33Cl2N5O4/c1-20-17-25(18-21(2)34(20)41)50-16-8-10-26-27-11-13-30(40)33(32-23(4)43-44(6)24(32)5)36(27)46-22(3)19-45(38(47)37(26)46)31-14-12-29(39(48)49)35-28(31)9-7-15-42-35;1-19-16-25(17-20(2)31(19)37)45-15-7-10-26-27-11-12-28(36)30(29-21(3)38-39(5)22(29)4)32(27)41-14-13-40(34(42)33(26)41)24-9-6-8-23(18-24)35(43)44;1-18-13-24(14-19(2)30(18)36)45-12-6-7-25-26-8-9-27(35)29(28-20(3)38-39(5)21(28)4)31(26)41-11-10-40(33(42)32(25)41)23-15-22(34(43)44)16-37-17-23/h7,9,11-15,17-18,22H,8,10,16,19H2,1-6H3,(H,48,49);6,8-9,11-12,16-18H,7,10,13-15H2,1-5H3,(H,43,44);8-9,13-17H,6-7,10-12H2,1-5H3,(H,43,44)/t22-;;/m1../s1
• InChIKey: BCNLUTDLEDCRKU-GJICFQLNSA-N
• XLogP: 24.36
• TPSA: 294.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.82
LogP ≤ 5	24.36
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 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid (CID 157306462) is 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2ccc(C(=O)O)c4ncccc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid?

The InChIKey is BCNLUTDLEDCRKU-GJICFQLNSA-N. The full InChI is InChI=1S/C39H37Cl2N5O4.C35H34Cl2N4O4.C34H33Cl2N5O4/c1-20-17-25(18-21(2)34(20)41)50-16-8-10-26-27-11-13-30(40)33(32-23(4)43-44(6)24(32)5)36(27)46-22(3)19-45(38(47)37(26)46)31-14-12-29(39(48)49)35-28(31)9-7-15-42-35;1-19-16-25(17-20(2)31(19)37)45-15-7-10-26-27-11-12-28(36)30(29-21(3)38-39(5)22(29)4)32(27)41-14-13-40(34(42)33(26)41)24-9-6-8-23(18-24)35(43)44;1-18-13-24(14-19(2)30(18)36)45-12-6-7-25-26-8-9-27(35)29(28-20(3)38-39(5)21(28)4)31(26)41-11-10-40(33(42)32(25)41)23-15-22(34(43)44)16-37-17-23/h7,9,11-15,17-18,22H,8,10,16,19H2,1-6H3,(H,48,49);6,8-9,11-12,16-18H,7,10,13-15H2,1-5H3,(H,43,44);8-9,13-17H,6-7,10-12H2,1-5H3,(H,43,44)/t22-;;/m1../s1.

What are the key properties of 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid?

5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid has a molecular weight of 2002.82 g/mol, XLogP of 24.36, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[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]benzoic acid;5-[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]pyridine-3-carboxylic acid is sourced from PubChem (CID 157306462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).