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

C25H31N3O3 — CID 1450735

IUPACpropan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c1-18(2)31-25(30)23-16-22-21(11-12-26(22)3)28(23)17-24(29)27-13-9-20(10-14-27)15-19-7-5-4-6-8-19/h4-8,11-12,16,18,20H,9-10,13-15,17H2,1-3H3
InChIKeyMOFAMJXIVKIAHW-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.03
Rot. Bonds6

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

propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1450735) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1450735
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namepropan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c1-18(2)31-25(30)23-16-22-21(11-12-26(22)3)28(23)17-24(29)27-13-9-20(10-14-27)15-19-7-5-4-6-8-19/h4-8,11-12,16,18,20H,9-10,13-15,17H2,1-3H3
InChIKeyMOFAMJXIVKIAHW-UHFFFAOYSA-N
XLogP4.03
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1450735) is propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is MOFAMJXIVKIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)31-25(30)23-16-22-21(11-12-26(22)3)28(23)17-24(29)27-13-9-20(10-14-27)15-19-7-5-4-6-8-19/h4-8,11-12,16,18,20H,9-10,13-15,17H2,1-3H3.
What are the key properties of propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1450735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).