methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate

C22H23N3O3 — CID 3766953

IUPACmethyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
SMILESCOC(=O)CCc1c(-c2cccnc2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-15-20(22(23)27)21(17-9-6-12-24-13-17)18(10-11-19(26)28-2)25(15)14-16-7-4-3-5-8-16/h3-9,12-13H,10-11,14H2,1-2H3,(H2,23,27)
InChIKeyDTPUHTIAHIQIOV-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.11
Rot. Bonds7

About methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate

methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate (PubChem CID 3766953) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
PubChem CID3766953
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
SMILESCOC(=O)CCc1c(-c2cccnc2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-15-20(22(23)27)21(17-9-6-12-24-13-17)18(10-11-19(26)28-2)25(15)14-16-7-4-3-5-8-16/h3-9,12-13H,10-11,14H2,1-2H3,(H2,23,27)
InChIKeyDTPUHTIAHIQIOV-UHFFFAOYSA-N
XLogP3.11
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate?
The IUPAC name of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate (CID 3766953) is methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate is COC(=O)CCc1c(-c2cccnc2)c(C(N)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate?
The InChIKey is DTPUHTIAHIQIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-20(22(23)27)21(17-9-6-12-24-13-17)18(10-11-19(26)28-2)25(15)14-16-7-4-3-5-8-16/h3-9,12-13H,10-11,14H2,1-2H3,(H2,23,27).
What are the key properties of methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate?
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate has a molecular weight of 377.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate is sourced from PubChem (CID 3766953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).