3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide

About 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide

3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 158432332) has the molecular formula C38H40N4O8 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name	3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide
PubChem CID	158432332
Molecular Formula	C38H40N4O8
Molecular Weight	680.76 g/mol
Exact Mass	680.28
IUPAC Name	3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide
SMILES	C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChI	InChI=1S/C38H40N4O8/c1-7-34(43)39-31-18-24(11-12-29(31)38(46)42-13-15-50-16-14-42)17-26-19-27(22-41(3)37(26)45)28-9-8-10-30(23(28)2)40-36(44)25-20-32(47-4)35(49-6)33(21-25)48-5/h7-12,18-22H,1,13-17H2,2-6H3,(H,39,43)(H,40,44)
InChIKey	HBUPRYUKJSZYHY-UHFFFAOYSA-N
XLogP	4.83
TPSA	137.43 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 158432332) is 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide is C=CC(=O)Nc1cc(Cc2cc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1.

What is the InChIKey of 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide?

The InChIKey is HBUPRYUKJSZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O8/c1-7-34(43)39-31-18-24(11-12-29(31)38(46)42-13-15-50-16-14-42)17-26-19-27(22-41(3)37(26)45)28-9-8-10-30(23(28)2)40-36(44)25-20-32(47-4)35(49-6)33(21-25)48-5/h7-12,18-22H,1,13-17H2,2-6H3,(H,39,43)(H,40,44).

What are the key properties of 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide?

3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 680.76 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[2-methyl-3-[1-methyl-5-[[4-(morpholine-4-carbonyl)-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 158432332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).