(3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C27H31N3O4 — CID 92739510

IUPAC(3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3cc4ccc(OC)cc4n3C[C@@]2(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H31N3O4/c1-27(26(32)28-19-7-5-4-6-8-19)17-29-23-16-22(34-3)12-9-18(23)15-24(29)25(31)30(27)20-10-13-21(33-2)14-11-20/h9-16,19H,4-8,17H2,1-3H3,(H,28,32)/t27-/m0/s1
InChIKeyLYDZKYROSLHWJB-MHZLTWQESA-N
MW461.56 g/mol
LogP4.53
Rot. Bonds5

About (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739510) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92739510
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(N2C(=O)c3cc4ccc(OC)cc4n3C[C@@]2(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H31N3O4/c1-27(26(32)28-19-7-5-4-6-8-19)17-29-23-16-22(34-3)12-9-18(23)15-24(29)25(31)30(27)20-10-13-21(33-2)14-11-20/h9-16,19H,4-8,17H2,1-3H3,(H,28,32)/t27-/m0/s1
InChIKeyLYDZKYROSLHWJB-MHZLTWQESA-N
XLogP4.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-cyclopentyl-7-methoxy-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739833
(3R)-N-cyclohexyl-2-(3,5-dimethoxyphenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704124
(3R)-N-cyclopentyl-2-(4-fluorophenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92721807
(3R)-N-cyclooctyl-7-methoxy-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704403
N-cyclohexyl-2-(2,4-dimethoxyphenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756837
(3R)-2-(3-chlorophenyl)-N-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739779
N-cyclooctyl-2-(2,4-dimethylphenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523425
N-cyclohexyl-7-methoxy-2-(2-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756857
(3R)-N-cyclooctyl-2-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704452
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268
N-cyclooctyl-2-(2,3-dimethylphenyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523417
N-cyclopentyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756953

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739510) is (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(N2C(=O)c3cc4ccc(OC)cc4n3C[C@@]2(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is LYDZKYROSLHWJB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(26(32)28-19-7-5-4-6-8-19)17-29-23-16-22(34-3)12-9-18(23)15-24(29)25(31)30(27)20-10-13-21(33-2)14-11-20/h9-16,19H,4-8,17H2,1-3H3,(H,28,32)/t27-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-7-methoxy-2-(4-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).