2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C30H31N3O5 — CID 46273224

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1cccc(OC)c1OC
InChIInChI=1S/C30H31N3O5/c1-30(29(35)31-17-21-11-6-8-14-25(21)36-2)19-32-23-13-7-5-10-20(23)16-24(32)28(34)33(30)18-22-12-9-15-26(37-3)27(22)38-4/h5-16H,17-19H2,1-4H3,(H,31,35)
InChIKeyDIJGUMYFHXBDGR-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.40
Rot. Bonds8

About 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273224) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273224
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1cccc(OC)c1OC
InChIInChI=1S/C30H31N3O5/c1-30(29(35)31-17-21-11-6-8-14-25(21)36-2)19-32-23-13-7-5-10-20(23)16-24(32)28(34)33(30)18-22-12-9-15-26(37-3)27(22)38-4/h5-16H,17-19H2,1-4H3,(H,31,35)
InChIKeyDIJGUMYFHXBDGR-UHFFFAOYSA-N
XLogP4.40
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273224) is 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccccc1CNC(=O)C1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1cccc(OC)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is DIJGUMYFHXBDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-30(29(35)31-17-21-11-6-8-14-25(21)36-2)19-32-23-13-7-5-10-20(23)16-24(32)28(34)33(30)18-22-12-9-15-26(37-3)27(22)38-4/h5-16H,17-19H2,1-4H3,(H,31,35).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).