2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

C44H47Cl2N7O4 — CID 169298795

About 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (PubChem CID 169298795) has the molecular formula C44H47Cl2N7O4 and a molecular weight of 808.81 g/mol. Its IUPAC name is 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
• PubChem CID: 169298795
• Molecular Formula: C44H47Cl2N7O4
• Molecular Weight: 808.81 g/mol
• Exact Mass: 807.31
• IUPAC Name: 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-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(CN6CCNCC6)nc5C)c(Cl)ccc24)[C@H](C)CN(c2cc4cc(C(=O)O)ccc4n2C)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C44H47Cl2N7O4/c1-24-18-31(19-25(2)40(24)46)57-17-7-8-32-33-10-11-34(45)39(38-27(4)48-36(49-28(38)5)23-51-15-13-47-14-16-51)41(33)53-26(3)22-52(43(54)42(32)53)37-21-30-20-29(44(55)56)9-12-35(30)50(37)6/h9-12,18-21,26,47H,7-8,13-17,22-23H2,1-6H3,(H,55,56)/t26-/m1/s1
• InChIKey: JULPUXFNAMIVMP-AREMUKBSSA-N
• XLogP: 8.47
• TPSA: 117.75 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	808.81
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The IUPAC name of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (CID 169298795) is 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-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 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The canonical SMILES for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-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(CN6CCNCC6)nc5C)c(Cl)ccc24)[C@H](C)CN(c2cc4cc(C(=O)O)ccc4n2C)C3=O)cc(C)c1Cl.

What is the InChIKey of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

The InChIKey is JULPUXFNAMIVMP-AREMUKBSSA-N. The full InChI is InChI=1S/C44H47Cl2N7O4/c1-24-18-31(19-25(2)40(24)46)57-17-7-8-32-33-10-11-34(45)39(38-27(4)48-36(49-28(38)5)23-51-15-13-47-14-16-51)41(33)53-26(3)22-52(43(54)42(32)53)37-21-30-20-29(44(55)56)9-12-35(30)50(37)6/h9-12,18-21,26,47H,7-8,13-17,22-23H2,1-6H3,(H,55,56)/t26-/m1/s1.

What are the key properties of 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?

2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-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 808.81 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(piperazin-1-ylmethyl)pyrimidin-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 169298795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).