4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

About 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 143293377) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name	4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID	143293377
Molecular Formula	C38H41N5O6
Molecular Weight	663.78 g/mol
Exact Mass	663.31
IUPAC Name	4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILES	Cc1c(NC(=O)c2ccc(C=C3CCCC(OCO)C3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChI	InChI=1S/C38H41N5O6/c1-25-32(7-4-8-33(25)41-36(45)28-11-9-26(10-12-28)21-27-5-3-6-31(22-27)49-24-44)34-23-42(2)38(47)35(40-34)39-30-15-13-29(14-16-30)37(46)43-17-19-48-20-18-43/h4,7-16,21,23,31,44H,3,5-6,17-20,22,24H2,1-2H3,(H,39,40)(H,41,45)
InChIKey	SVPUKSZPPKELFM-UHFFFAOYSA-N
XLogP	5.52
TPSA	135.02 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The IUPAC name of 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 143293377) is 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The canonical SMILES for 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C=C3CCCC(OCO)C3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

The InChIKey is SVPUKSZPPKELFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-25-32(7-4-8-33(25)41-36(45)28-11-9-26(10-12-28)21-27-5-3-6-31(22-27)49-24-44)34-23-42(2)38(47)35(40-34)39-30-15-13-29(14-16-30)37(46)43-17-19-48-20-18-43/h4,7-16,21,23,31,44H,3,5-6,17-20,22,24H2,1-2H3,(H,39,40)(H,41,45).

What are the key properties of 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?

4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 663.78 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(hydroxymethoxy)cyclohexylidene]methyl]-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 143293377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).