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

C28H33N3O2S — CID 92704359

IUPAC(3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCSc1cccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C28H33N3O2S/c1-28(27(33)29-21-12-6-4-3-5-7-13-21)19-30-24-16-9-8-11-20(24)17-25(30)26(32)31(28)22-14-10-15-23(18-22)34-2/h8-11,14-18,21H,3-7,12-13,19H2,1-2H3,(H,29,33)/t28-/m1/s1
InChIKeyOSGYAWKBNKGFTN-MUUNZHRXSA-N
MW475.66 g/mol
LogP6.01
Rot. Bonds4

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

(3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704359) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92704359
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name(3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCSc1cccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C28H33N3O2S/c1-28(27(33)29-21-12-6-4-3-5-7-13-21)19-30-24-16-9-8-11-20(24)17-25(30)26(32)31(28)22-14-10-15-23(18-22)34-2/h8-11,14-18,21H,3-7,12-13,19H2,1-2H3,(H,29,33)/t28-/m1/s1
InChIKeyOSGYAWKBNKGFTN-MUUNZHRXSA-N
XLogP6.01
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide with MolForge

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Related Compounds

(3R)-N-cyclopentyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739684
N-cyclopentyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756840
(11R)-N-cyclohexyl-11-methyl-10-(3-methylsulfanylphenyl)-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
CID 95055704
(3R)-N-cycloheptyl-3-methyl-1-oxo-2-[3-(trifluoromethyl)phenyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704301
(3R)-N-cyclopentyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704220
(3S)-N-cyclopentyl-2-(3,5-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704215
(3R)-2-(1,3-benzodioxol-5-yl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92903622
(3R)-N-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92903624
(3R)-N-cyclooctyl-2-(2,3-dimethylphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704337
(3R)-N-cyclooctyl-7-methoxy-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704403
N-cyclopentyl-2-(4-ethoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756850
N-cycloheptyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273111

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704359) is (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CSc1cccc(N2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCCC2)c1.
What is the InChIKey of (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is OSGYAWKBNKGFTN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-28(27(33)29-21-12-6-4-3-5-7-13-21)19-30-24-16-9-8-11-20(24)17-25(30)26(32)31(28)22-14-10-15-23(18-22)34-2/h8-11,14-18,21H,3-7,12-13,19H2,1-2H3,(H,29,33)/t28-/m1/s1.
What are the key properties of (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclooctyl-3-methyl-2-(3-methylsulfanylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).