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

C26H31N3O2 — CID 92740091

IUPAC(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C26H31N3O2/c1-18(2)13-14-27-25(31)26(4)17-28-22-12-8-7-10-20(22)15-23(28)24(30)29(26)16-21-11-6-5-9-19(21)3/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,27,31)/t26-/m1/s1
InChIKeyCALUCWULELZLNK-AREMUKBSSA-N
MW417.55 g/mol
LogP4.53
Rot. Bonds6

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

(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740091) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740091
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C26H31N3O2/c1-18(2)13-14-27-25(31)26(4)17-28-22-12-8-7-10-20(22)15-23(28)24(30)29(26)16-21-11-6-5-9-19(21)3/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,27,31)/t26-/m1/s1
InChIKeyCALUCWULELZLNK-AREMUKBSSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273257
(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-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273178
(3S)-2-butyl-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740065
(3S)-2-(2-ethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740013
(3R)-2-(3,4-dimethylphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740041
(3R)-N-cyclopentyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704234
10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50757369
3-methyl-N-(3-methylbutyl)-1-oxo-2-(2-thiophen-2-ylethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273188
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92740091) is (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1ccccc1CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCCC(C)C.
What is the InChIKey of (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is CALUCWULELZLNK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18(2)13-14-27-25(31)26(4)17-28-22-12-8-7-10-20(22)15-23(28)24(30)29(26)16-21-11-6-5-9-19(21)3/h5-12,15,18H,13-14,16-17H2,1-4H3,(H,27,31)/t26-/m1/s1.
What are the key properties of (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).