2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide

C28H29N3O4 — CID 22718420

IUPAC2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
SMILESCOc1cc(OC)c(CNC(=O)c2c(-c3ccccc3)cn(Cc3ccncc3)c2C)c(OC)c1
InChIInChI=1S/C28H29N3O4/c1-19-27(28(32)30-16-23-25(34-3)14-22(33-2)15-26(23)35-4)24(21-8-6-5-7-9-21)18-31(19)17-20-10-12-29-13-11-20/h5-15,18H,16-17H2,1-4H3,(H,30,32)
InChIKeyKQUZFPXOQFQRRA-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.86
Rot. Bonds9

About 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide

2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide (PubChem CID 22718420) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
PubChem CID22718420
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
SMILESCOc1cc(OC)c(CNC(=O)c2c(-c3ccccc3)cn(Cc3ccncc3)c2C)c(OC)c1
InChIInChI=1S/C28H29N3O4/c1-19-27(28(32)30-16-23-25(34-3)14-22(33-2)15-26(23)35-4)24(21-8-6-5-7-9-21)18-31(19)17-20-10-12-29-13-11-20/h5-15,18H,16-17H2,1-4H3,(H,30,32)
InChIKeyKQUZFPXOQFQRRA-UHFFFAOYSA-N
XLogP4.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4,6-trimethoxyphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784320
2-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 110784312
1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493547
1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493548
N-[(2,4,6-trimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 110784319
2-methoxy-5-phenyl-N-(pyridin-4-ylmethyl)benzamide
CID 110410764
5-chloro-2-fluoro-N-[(2,4,6-trimethoxyphenyl)methyl]benzamide
CID 87006791
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 93110594
7-methoxy-2-methyl-N-(pyridin-4-ylmethyl)-1H-indole-3-carboxamide
CID 110852178
1-benzyl-N-[(2,4-dimethoxyphenyl)methyl]indole-3-carboxamide
CID 11718287
N-[(4-methoxyphenyl)methyl]-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 19164089
1-benzyl-3,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26446623

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide (CID 22718420) is 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide is COc1cc(OC)c(CNC(=O)c2c(-c3ccccc3)cn(Cc3ccncc3)c2C)c(OC)c1.
What is the InChIKey of 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is KQUZFPXOQFQRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-27(28(32)30-16-23-25(34-3)14-22(33-2)15-26(23)35-4)24(21-8-6-5-7-9-21)18-31(19)17-20-10-12-29-13-11-20/h5-15,18H,16-17H2,1-4H3,(H,30,32).
What are the key properties of 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide?
2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 22718420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).