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

C28H35N3O4 — CID 46273189

IUPAC2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C28H35N3O4/c1-19(2)12-14-29-27(33)28(3)18-30-23-9-7-6-8-21(23)16-24(30)26(32)31(28)15-13-20-10-11-22(34-4)17-25(20)35-5/h6-11,16-17,19H,12-15,18H2,1-5H3,(H,29,33)
InChIKeyBGLXXGIHKZCDCI-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.28
Rot. Bonds9

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

2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273189) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273189
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C28H35N3O4/c1-19(2)12-14-29-27(33)28(3)18-30-23-9-7-6-8-21(23)16-24(30)26(32)31(28)15-13-20-10-11-22(34-4)17-25(20)35-5/h6-11,16-17,19H,12-15,18H2,1-5H3,(H,29,33)
InChIKeyBGLXXGIHKZCDCI-UHFFFAOYSA-N
XLogP4.28
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-butyl-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740065
(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740224
3-methyl-N-(3-methylbutyl)-1-oxo-2-(2-thiophen-2-ylethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273188
(3R)-2-(2-methoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740068
(2S)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 92734332
3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523457
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740091
(3R)-N-benzyl-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740266
3-methyl-N-(3-methylbutyl)-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273178
(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740013
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740032
2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273189) is 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(CCN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NCCC(C)C)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is BGLXXGIHKZCDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19(2)12-14-29-27(33)28(3)18-30-23-9-7-6-8-21(23)16-24(30)26(32)31(28)15-13-20-10-11-22(34-4)17-25(20)35-5/h6-11,16-17,19H,12-15,18H2,1-5H3,(H,29,33).
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).