3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide

C42H44Cl2N8O2 — CID 166734533

About 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide (PubChem CID 166734533) has the molecular formula C42H44Cl2N8O2 and a molecular weight of 763.77 g/mol. Its IUPAC name is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide.

Molecular Properties

• Compound Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide
• PubChem CID: 166734533
• Molecular Formula: C42H44Cl2N8O2
• Molecular Weight: 763.77 g/mol
• Exact Mass: 762.30
• IUPAC Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide
• SMILES: C=N/C(=N\N(C)C)c1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C1=O)cn2C
• InChI: InChI=1S/C42H44Cl2N8O2/c1-23-17-29(18-24(2)38(23)44)54-16-10-11-30-31-13-14-33(43)37(36-26(4)46-22-47-27(36)5)39(31)52-25(3)20-51(42(53)40(30)52)35-21-50(9)34-15-12-28(19-32(34)35)41(45-6)48-49(7)8/h12-15,17-19,21-22,25H,6,10-11,16,20H2,1-5,7-9H3/b48-41-/t25-/m1/s1
• InChIKey: ZDFVJIMYYHXYAQ-GNEKTJGLSA-N
• XLogP: 9.29
• TPSA: 93.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.77
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide?

The IUPAC name of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide (CID 166734533) is 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide.

What is the SMILES notation for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide?

The canonical SMILES for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide is C=N/C(=N\N(C)C)c1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C1=O)cn2C.

What is the InChIKey of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide?

The InChIKey is ZDFVJIMYYHXYAQ-GNEKTJGLSA-N. The full InChI is InChI=1S/C42H44Cl2N8O2/c1-23-17-29(18-24(2)38(23)44)54-16-10-11-30-31-13-14-33(43)37(36-26(4)46-22-47-27(36)5)39(31)52-25(3)20-51(42(53)40(30)52)35-21-50(9)34-15-12-28(19-32(34)35)41(45-6)48-49(7)8/h12-15,17-19,21-22,25H,6,10-11,16,20H2,1-5,7-9H3/b48-41-/t25-/m1/s1.

What are the key properties of 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide?

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide has a molecular weight of 763.77 g/mol, XLogP of 9.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N'-(dimethylamino)-1-methyl-N-methylideneindole-5-carboximidamide is sourced from PubChem (CID 166734533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).