ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C24H29N3O3 — CID 651846

IUPACethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N3O3/c1-3-30-24(29)22-16-21-20(11-12-25(21)2)27(22)17-23(28)26-13-9-19(10-14-26)15-18-7-5-4-6-8-18/h4-8,11-12,16,19H,3,9-10,13-15,17H2,1-2H3
InChIKeyDQYILCRYEVYZBN-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.64
Rot. Bonds6

About ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 651846) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID651846
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N3O3/c1-3-30-24(29)22-16-21-20(11-12-25(21)2)27(22)17-23(28)26-13-9-19(10-14-26)15-18-7-5-4-6-8-18/h4-8,11-12,16,19H,3,9-10,13-15,17H2,1-2H3
InChIKeyDQYILCRYEVYZBN-UHFFFAOYSA-N
XLogP3.64
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 651846) is ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is DQYILCRYEVYZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-30-24(29)22-16-21-20(11-12-25(21)2)27(22)17-23(28)26-13-9-19(10-14-26)15-18-7-5-4-6-8-18/h4-8,11-12,16,19H,3,9-10,13-15,17H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 651846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).