3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

C44H46Cl2N6O5 — CID 169299097

About 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (PubChem CID 169299097) has the molecular formula C44H46Cl2N6O5 and a molecular weight of 809.79 g/mol. Its IUPAC name is 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• PubChem CID: 169299097
• Molecular Formula: C44H46Cl2N6O5
• Molecular Weight: 809.79 g/mol
• Exact Mass: 808.29
• IUPAC Name: 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nc(CN6CCC(O)C6)nc5C)cccc24)[C@H](C)C(Cl)N(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C44H46Cl2N6O5/c1-23-17-30(18-24(2)39(23)45)57-16-8-11-32-31-9-7-10-33(38-25(3)47-37(48-26(38)4)22-50-15-14-29(53)20-50)40(31)51-27(5)42(46)52(43(54)41(32)51)36-21-49(6)35-13-12-28(44(55)56)19-34(35)36/h7,9-10,12-13,17-19,21,27,29,42,53H,8,11,14-16,20,22H2,1-6H3,(H,55,56)/t27-,29?,42?/m1/s1
• InChIKey: RESDBJSORMOVKO-FCEHTZBDSA-N
• XLogP: 8.54
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.79
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The IUPAC name of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (CID 169299097) is 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

What is the SMILES notation for 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The canonical SMILES for 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nc(CN6CCC(O)C6)nc5C)cccc24)[C@H](C)C(Cl)N(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The InChIKey is RESDBJSORMOVKO-FCEHTZBDSA-N. The full InChI is InChI=1S/C44H46Cl2N6O5/c1-23-17-30(18-24(2)39(23)45)57-16-8-11-32-31-9-7-10-33(38-25(3)47-37(48-26(38)4)22-50-15-14-29(53)20-50)40(31)51-27(5)42(46)52(43(54)41(32)51)36-21-49(6)35-13-12-28(44(55)56)19-34(35)36/h7,9-10,12-13,17-19,21,27,29,42,53H,8,11,14-16,20,22H2,1-6H3,(H,55,56)/t27-,29?,42?/m1/s1.

What are the key properties of 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid has a molecular weight of 809.79 g/mol, XLogP of 8.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-3-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 169299097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).