(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H33N3O4 — CID 92739589

IUPAC(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C28H33N3O4/c1-28(27(33)29-20-12-8-5-9-13-20)18-30-22(26(32)31(28)17-19-10-6-4-7-11-19)16-21-23(34-2)14-15-24(35-3)25(21)30/h4,6-7,10-11,14-16,20H,5,8-9,12-13,17-18H2,1-3H3,(H,29,33)/t28-/m0/s1
InChIKeyPEBAMTVKPMMNKD-NDEPHWFRSA-N
MW475.59 g/mol
LogP4.52
Rot. Bonds6

About (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739589) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92739589
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C28H33N3O4/c1-28(27(33)29-20-12-8-5-9-13-20)18-30-22(26(32)31(28)17-19-10-6-4-7-11-19)16-21-23(34-2)14-15-24(35-3)25(21)30/h4,6-7,10-11,14-16,20H,5,8-9,12-13,17-18H2,1-3H3,(H,29,33)/t28-/m0/s1
InChIKeyPEBAMTVKPMMNKD-NDEPHWFRSA-N
XLogP4.52
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739615
N-cyclopentyl-2-ethyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide;methanol
CID 143130275
(3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739877
(3S)-N-cyclohexyl-2-(furan-2-ylmethyl)-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739591
N-cyclopentyl-2-(furan-2-ylmethyl)-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273083
(3S)-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739623
N-cyclooctyl-6,9-dimethoxy-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523444
N-cyclooctyl-6,9-dimethoxy-2-(3-methoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523447
(3S)-N-cycloheptyl-6,9-dimethoxy-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280312
(3R)-2-benzyl-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704259
N-cycloheptyl-6,9-dimethoxy-3-methyl-2-(2-methylhexyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 71172218
(11R)-10-benzyl-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721352

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739589) is (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is PEBAMTVKPMMNKD-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-28(27(33)29-20-12-8-5-9-13-20)18-30-22(26(32)31(28)17-19-10-6-4-7-11-19)16-21-23(34-2)14-15-24(35-3)25(21)30/h4,6-7,10-11,14-16,20H,5,8-9,12-13,17-18H2,1-3H3,(H,29,33)/t28-/m0/s1.
What are the key properties of (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-N-cyclohexyl-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).