N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide

C27H30N4O4 — CID 1167509

IUPACN-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC
InChIInChI=1S/C27H30N4O4/c1-34-23-14-13-21(17-24(23)35-2)31(27(33)22-18-28-15-16-29-22)25(19-9-5-3-6-10-19)26(32)30-20-11-7-4-8-12-20/h3,5-6,9-10,13-18,20,25H,4,7-8,11-12H2,1-2H3,(H,30,32)/t25-/m0/s1
InChIKeyYMCCMFKTVZBWJA-VWLOTQADSA-N
MW474.56 g/mol
LogP4.33
Rot. Bonds8

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide (PubChem CID 1167509) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
PubChem CID1167509
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC
InChIInChI=1S/C27H30N4O4/c1-34-23-14-13-21(17-24(23)35-2)31(27(33)22-18-28-15-16-29-22)25(19-9-5-3-6-10-19)26(32)30-20-11-7-4-8-12-20/h3,5-6,9-10,13-18,20,25H,4,7-8,11-12H2,1-2H3,(H,30,32)/t25-/m0/s1
InChIKeyYMCCMFKTVZBWJA-VWLOTQADSA-N
XLogP4.33
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 1167506
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 51552791
N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 3184761
methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
CID 1167533
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 1167436
N-(4-acetamidophenyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3184794
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3184615
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 3184750
N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 1167369
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(3,5-dimethylphenyl)pyrazine-2-carboxamide
CID 1166801
N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 1167455

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide (CID 1167509) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide is COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC.
What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide?
The InChIKey is YMCCMFKTVZBWJA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-34-23-14-13-21(17-24(23)35-2)31(27(33)22-18-28-15-16-29-22)25(19-9-5-3-6-10-19)26(32)30-20-11-7-4-8-12-20/h3,5-6,9-10,13-18,20,25H,4,7-8,11-12H2,1-2H3,(H,30,32)/t25-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide?
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 1167509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).