3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide

C41H46N6O3 — CID 170300130

About 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide

3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide (PubChem CID 170300130) has the molecular formula C41H46N6O3 and a molecular weight of 670.86 g/mol. Its IUPAC name is 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide
• PubChem CID: 170300130
• Molecular Formula: C41H46N6O3
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.36
• IUPAC Name: 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(C)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(N)=O)cc24)C3=O)cc(C)c1C
• InChI: InChI=1S/C41H46N6O3/c1-22-12-14-32-31(11-10-16-50-30-17-23(2)26(5)24(3)18-30)39-41(49)46(35-21-44(8)34-15-13-29(40(42)48)19-33(34)35)20-25(4)47(39)38(32)36(22)37-27(6)43-45(9)28(37)7/h12-15,17-19,21,25H,10-11,16,20H2,1-9H3,(H2,42,48)/t25-/m1/s1
• InChIKey: IRYBJYNGGVOGEW-RUZDIDTESA-N
• XLogP: 7.72
• TPSA: 100.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?

The IUPAC name of 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide (CID 170300130) is 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide.

What is the SMILES notation for 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?

The canonical SMILES for 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(C)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(N)=O)cc24)C3=O)cc(C)c1C.

What is the InChIKey of 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?

The InChIKey is IRYBJYNGGVOGEW-RUZDIDTESA-N. The full InChI is InChI=1S/C41H46N6O3/c1-22-12-14-32-31(11-10-16-50-30-17-23(2)26(5)24(3)18-30)39-41(49)46(35-21-44(8)34-15-13-29(40(42)48)19-33(34)35)20-25(4)47(39)38(32)36(22)37-27(6)43-45(9)28(37)7/h12-15,17-19,21,25H,10-11,16,20H2,1-9H3,(H2,42,48)/t25-/m1/s1.

What are the key properties of 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide?

3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide has a molecular weight of 670.86 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4,7-dimethyl-1-oxo-10-[3-(3,4,5-trimethylphenoxy)propyl]-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 170300130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).