3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide

C31H31N3O5 — CID 164624786

IUPAC3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide
SMILESCOc1cc(CC(=O)NCc2ccc(CNC(=O)c3cccc(-c4cccnc4)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C31H31N3O5/c1-37-27-14-23(15-28(38-2)30(27)39-3)16-29(35)33-18-21-9-11-22(12-10-21)19-34-31(36)25-7-4-6-24(17-25)26-8-5-13-32-20-26/h4-15,17,20H,16,18-19H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyYQOBQKWDDRYWOS-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.56
Rot. Bonds11

About 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide

3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide (PubChem CID 164624786) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide
PubChem CID164624786
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide
SMILESCOc1cc(CC(=O)NCc2ccc(CNC(=O)c3cccc(-c4cccnc4)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C31H31N3O5/c1-37-27-14-23(15-28(38-2)30(27)39-3)16-29(35)33-18-21-9-11-22(12-10-21)19-34-31(36)25-7-4-6-24(17-25)26-8-5-13-32-20-26/h4-15,17,20H,16,18-19H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyYQOBQKWDDRYWOS-UHFFFAOYSA-N
XLogP4.56
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide?
The IUPAC name of 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide (CID 164624786) is 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide is COc1cc(CC(=O)NCc2ccc(CNC(=O)c3cccc(-c4cccnc4)c3)cc2)cc(OC)c1OC.
What is the InChIKey of 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide?
The InChIKey is YQOBQKWDDRYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-37-27-14-23(15-28(38-2)30(27)39-3)16-29(35)33-18-21-9-11-22(12-10-21)19-34-31(36)25-7-4-6-24(17-25)26-8-5-13-32-20-26/h4-15,17,20H,16,18-19H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide?
3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-N-[[4-[[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 164624786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).