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

C26H31N3O2 — CID 92740013

IUPAC(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccccc1N1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C26H31N3O2/c1-5-19-10-6-9-13-22(19)29-24(30)23-16-20-11-7-8-12-21(20)28(23)17-26(29,4)25(31)27-15-14-18(2)3/h6-13,16,18H,5,14-15,17H2,1-4H3,(H,27,31)/t26-/m0/s1
InChIKeyBBMAFADUQYRKLL-SANMLTNESA-N
MW417.55 g/mol
LogP4.79
Rot. Bonds6

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

(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740013) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740013
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccccc1N1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C26H31N3O2/c1-5-19-10-6-9-13-22(19)29-24(30)23-16-20-11-7-8-12-21(20)28(23)17-26(29,4)25(31)27-15-14-18(2)3/h6-13,16,18H,5,14-15,17H2,1-4H3,(H,27,31)/t26-/m0/s1
InChIKeyBBMAFADUQYRKLL-SANMLTNESA-N
XLogP4.79
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740016
(3R)-2-(2-methoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740068
(3R)-2-(3,4-dimethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740041
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740091
(3S)-2-butyl-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740065
(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
3-methyl-N-(3-methylbutyl)-1-oxo-2-(2-thiophen-2-ylethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273188
3-methyl-N-(3-methylbutyl)-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273178
(6S)-2-tert-butyl-5-(2-ethylphenyl)-6-methyl-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740984
2-tert-butyl-5-(2-ethylphenyl)-6-methyl-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50757089
2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273189

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92740013) is (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CCc1ccccc1N1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCCC(C)C.
What is the InChIKey of (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is BBMAFADUQYRKLL-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N3O2/c1-5-19-10-6-9-13-22(19)29-24(30)23-16-20-11-7-8-12-21(20)28(23)17-26(29,4)25(31)27-15-14-18(2)3/h6-13,16,18H,5,14-15,17H2,1-4H3,(H,27,31)/t26-/m0/s1.
What are the key properties of (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).