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

C27H33N3O4 — CID 46273186

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCC(C)C)c1OC
InChIInChI=1S/C27H33N3O4/c1-18(2)13-14-28-26(32)27(3)17-29-21-11-7-6-9-19(21)15-22(29)25(31)30(27)16-20-10-8-12-23(33-4)24(20)34-5/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,28,32)
InChIKeyWBCSZOQYYKKLJF-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.24
Rot. Bonds8

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

2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273186) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273186
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCC(C)C)c1OC
InChIInChI=1S/C27H33N3O4/c1-18(2)13-14-28-26(32)27(3)17-29-21-11-7-6-9-19(21)15-22(29)25(31)30(27)16-20-10-8-12-23(33-4)24(20)34-5/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,28,32)
InChIKeyWBCSZOQYYKKLJF-UHFFFAOYSA-N
XLogP4.24
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273186) is 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCC(C)C)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is WBCSZOQYYKKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(2)13-14-28-26(32)27(3)17-29-21-11-7-6-9-19(21)15-22(29)25(31)30(27)16-20-10-8-12-23(33-4)24(20)34-5/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,28,32).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).