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

C25H36N4O3 — CID 92741931

IUPAC(3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(=O)Nc1c2n(c3ccccc13)C[C@@](C)(C(=O)NCCC(C)C)N(CCC(C)C)C2=O
InChIInChI=1S/C25H36N4O3/c1-16(2)11-13-26-24(32)25(6)15-28-20-10-8-7-9-19(20)21(27-18(5)30)22(28)23(31)29(25)14-12-17(3)4/h7-10,16-17H,11-15H2,1-6H3,(H,26,32)(H,27,30)/t25-/m0/s1
InChIKeyUIMHHGOWWQGRDJ-VWLOTQADSA-N
MW440.59 g/mol
LogP4.02
Rot. Bonds8

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

(3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92741931) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92741931
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(=O)Nc1c2n(c3ccccc13)C[C@@](C)(C(=O)NCCC(C)C)N(CCC(C)C)C2=O
InChIInChI=1S/C25H36N4O3/c1-16(2)11-13-26-24(32)25(6)15-28-20-10-8-7-9-19(20)21(27-18(5)30)22(28)23(31)29(25)14-12-17(3)4/h7-10,16-17H,11-15H2,1-6H3,(H,26,32)(H,27,30)/t25-/m0/s1
InChIKeyUIMHHGOWWQGRDJ-VWLOTQADSA-N
XLogP4.02
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

10-acetamido-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50757369
(3S)-10-acetamido-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741898
(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
(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)-2-butyl-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740065
(3R)-N-benzyl-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740266
10-acetamido-N-cyclopentyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46274552
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
(3S)-10-acetamido-N,2-dicyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741915
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740091

Frequently Asked Questions

What is the IUPAC name of (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92741931) is (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CC(=O)Nc1c2n(c3ccccc13)C[C@@](C)(C(=O)NCCC(C)C)N(CCC(C)C)C2=O.
What is the InChIKey of (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is UIMHHGOWWQGRDJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-16(2)11-13-26-24(32)25(6)15-28-20-10-8-7-9-19(20)21(27-18(5)30)22(28)23(31)29(25)14-12-17(3)4/h7-10,16-17H,11-15H2,1-6H3,(H,26,32)(H,27,30)/t25-/m0/s1.
What are the key properties of (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10-acetamido-3-methyl-N,2-bis(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92741931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).