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

C26H31N3O2 — CID 92740016

IUPAC(3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-5-19-10-12-21(13-11-19)29-24(30)23-16-20-8-6-7-9-22(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-/m1/s1
InChIKeySBUTUVNDNKGQDP-AREMUKBSSA-N
MW417.55 g/mol
LogP4.79
Rot. Bonds6

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

(3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740016) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740016
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCc1ccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-5-19-10-12-21(13-11-19)29-24(30)23-16-20-8-6-7-9-22(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-/m1/s1
InChIKeySBUTUVNDNKGQDP-AREMUKBSSA-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

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Related Compounds

(3R)-2-(3,4-dimethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740041
(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740013
(3R)-2-(2-methoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740068
(3S)-2-butyl-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740065
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740091
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
(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
(3R)-N-benzyl-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740266
(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740238
N-benzyl-10-(4-ethylphenyl)-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 53033664

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92740016) is (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CCc1ccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCC(C)C)cc1.
What is the InChIKey of (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is SBUTUVNDNKGQDP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-5-19-10-12-21(13-11-19)29-24(30)23-16-20-8-6-7-9-22(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-/m1/s1.
What are the key properties of (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-2-(4-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 (3R)-2-(4-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).