ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

C18H25N3O3 — CID 1438801

IUPACethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C18H25N3O3/c1-4-24-18(23)16-11-15-14(7-8-19(15)3)21(16)12-17(22)20-9-5-13(2)6-10-20/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyDUIZFWCXVRSRJB-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.41
Rot. Bonds4

About ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438801) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1438801
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C18H25N3O3/c1-4-24-18(23)16-11-15-14(7-8-19(15)3)21(16)12-17(22)20-9-5-13(2)6-10-20/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyDUIZFWCXVRSRJB-UHFFFAOYSA-N
XLogP2.41
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1438801) is ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(C)CC1.
What is the InChIKey of ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is DUIZFWCXVRSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-24-18(23)16-11-15-14(7-8-19(15)3)21(16)12-17(22)20-9-5-13(2)6-10-20/h7-8,11,13H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).