[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate

C19H22ClN3O5 — CID 8853617

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2cc(Cl)ccn2)c1C
InChIInChI=1S/C19H22ClN3O5/c1-12-8-15(13(2)23(12)6-7-27-3)17(24)11-28-18(25)10-22-19(26)16-9-14(20)4-5-21-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,22,26)
InChIKeyYDAPEAVNWUKEOT-UHFFFAOYSA-N
MW407.85 g/mol
LogP1.96
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate (PubChem CID 8853617) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
PubChem CID8853617
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2cc(Cl)ccn2)c1C
InChIInChI=1S/C19H22ClN3O5/c1-12-8-15(13(2)23(12)6-7-27-3)17(24)11-28-18(25)10-22-19(26)16-9-14(20)4-5-21-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,22,26)
InChIKeyYDAPEAVNWUKEOT-UHFFFAOYSA-N
XLogP1.96
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854430
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55304112
2-(2-bromo-4-chlorophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786445
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140490
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55317498
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322981
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8820693
4-chloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyridine-2-carboxamide
CID 86846936
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312678

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate (CID 8853617) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate is COCCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2cc(Cl)ccn2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
The InChIKey is YDAPEAVNWUKEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-12-8-15(13(2)23(12)6-7-27-3)17(24)11-28-18(25)10-22-19(26)16-9-14(20)4-5-21-16/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,22,26).
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate has a molecular weight of 407.85 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate is sourced from PubChem (CID 8853617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).