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

C28H34N4O3 — CID 50757369

IUPAC10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(=O)Nc1c2n(c3ccccc13)CC(C)(C(=O)NCCC(C)C)N(Cc1ccccc1C)C2=O
InChIInChI=1S/C28H34N4O3/c1-18(2)14-15-29-27(35)28(5)17-31-23-13-9-8-12-22(23)24(30-20(4)33)25(31)26(34)32(28)16-21-11-7-6-10-19(21)3/h6-13,18H,14-17H2,1-5H3,(H,29,35)(H,30,33)
InChIKeyNIYMJFQXQIZJCC-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.49
Rot. Bonds7

About 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 50757369) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID50757369
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(=O)Nc1c2n(c3ccccc13)CC(C)(C(=O)NCCC(C)C)N(Cc1ccccc1C)C2=O
InChIInChI=1S/C28H34N4O3/c1-18(2)14-15-29-27(35)28(5)17-31-23-13-9-8-12-22(23)24(30-20(4)33)25(31)26(34)32(28)16-21-11-7-6-10-19(21)3/h6-13,18H,14-17H2,1-5H3,(H,29,35)(H,30,33)
InChIKeyNIYMJFQXQIZJCC-UHFFFAOYSA-N
XLogP4.49
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741931
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740091
(3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741715
(3S)-10-acetamido-2-cyclohexyl-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741749
(3S)-10-acetamido-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741898
3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273257
10-acetamido-N-cyclopentyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46274552
(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
(3R)-10-acetamido-N-cyclopentyl-8-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741668
(3S)-3,8-dimethyl-N-(3-methylbutyl)-1-oxo-2-(pyridin-3-ylmethyl)-10-pyrrol-1-yl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92742072

Frequently Asked Questions

What is the IUPAC name of 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 50757369) is 10-acetamido-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 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CC(=O)Nc1c2n(c3ccccc13)CC(C)(C(=O)NCCC(C)C)N(Cc1ccccc1C)C2=O.
What is the InChIKey of 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is NIYMJFQXQIZJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-18(2)14-15-29-27(35)28(5)17-31-23-13-9-8-12-22(23)24(30-20(4)33)25(31)26(34)32(28)16-21-11-7-6-10-19(21)3/h6-13,18H,14-17H2,1-5H3,(H,29,35)(H,30,33).
What are the key properties of 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 50757369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).