methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H27N3O5 — CID 42823171

IUPACmethyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccc(OC)cc2)c(C)n1C
InChIInChI=1S/C25H27N3O5/c1-16-22(17(2)27(3)23(16)25(31)33-5)21(29)15-28(14-18-10-12-26-13-11-18)24(30)19-6-8-20(32-4)9-7-19/h6-13H,14-15H2,1-5H3
InChIKeyURESXILWDICBKR-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42823171) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42823171
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namemethyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccc(OC)cc2)c(C)n1C
InChIInChI=1S/C25H27N3O5/c1-16-22(17(2)27(3)23(16)25(31)33-5)21(29)15-28(14-18-10-12-26-13-11-18)24(30)19-6-8-20(32-4)9-7-19/h6-13H,14-15H2,1-5H3
InChIKeyURESXILWDICBKR-UHFFFAOYSA-N
XLogP3.36
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42823171) is methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccc(OC)cc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is URESXILWDICBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-22(17(2)27(3)23(16)25(31)33-5)21(29)15-28(14-18-10-12-26-13-11-18)24(30)19-6-8-20(32-4)9-7-19/h6-13H,14-15H2,1-5H3.
What are the key properties of methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42823171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).