N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide

C30H36N4O6 — CID 3184636

IUPACN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccccc1CN(C(=O)c1cnccn1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H36N4O6/c1-37-24-13-9-8-10-20(24)19-34(30(36)23-18-31-14-15-32-23)27(29(35)33-22-11-6-5-7-12-22)21-16-25(38-2)28(40-4)26(17-21)39-3/h8-10,13-18,22,27H,5-7,11-12,19H2,1-4H3,(H,33,35)
InChIKeyCRJVVHPISGLXQB-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.34
Rot. Bonds11

About N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 3184636) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
PubChem CID3184636
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccccc1CN(C(=O)c1cnccn1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H36N4O6/c1-37-24-13-9-8-10-20(24)19-34(30(36)23-18-31-14-15-32-23)27(29(35)33-22-11-6-5-7-12-22)21-16-25(38-2)28(40-4)26(17-21)39-3/h8-10,13-18,22,27H,5-7,11-12,19H2,1-4H3,(H,33,35)
InChIKeyCRJVVHPISGLXQB-UHFFFAOYSA-N
XLogP4.34
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide (CID 3184636) is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide is COc1ccccc1CN(C(=O)c1cnccn1)C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is CRJVVHPISGLXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-37-24-13-9-8-10-20(24)19-34(30(36)23-18-31-14-15-32-23)27(29(35)33-22-11-6-5-7-12-22)21-16-25(38-2)28(40-4)26(17-21)39-3/h8-10,13-18,22,27H,5-7,11-12,19H2,1-4H3,(H,33,35).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).