ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate

C29H28ClN5O4 — CID 118095173

IUPACethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate
SMILESCCOC(=O)n1c(C2=CCOCC2)c(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChIInChI=1S/C29H28ClN5O4/c1-5-39-29(37)35-24(20-10-12-38-13-11-20)17(3)23-26(35)25(19-6-8-21(30)9-7-19)34(28(23)36)22-14-16(2)27-32-31-18(4)33(27)15-22/h6-10,14-15,25H,5,11-13H2,1-4H3
InChIKeyXQCLLKJYKDIUDW-UHFFFAOYSA-N
MW546.03 g/mol
LogP5.67
Rot. Bonds4

About ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate

ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate (PubChem CID 118095173) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate
PubChem CID118095173
Molecular FormulaC29H28ClN5O4
Molecular Weight546.03 g/mol
Exact Mass545.18
IUPAC Nameethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate
SMILESCCOC(=O)n1c(C2=CCOCC2)c(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChIInChI=1S/C29H28ClN5O4/c1-5-39-29(37)35-24(20-10-12-38-13-11-20)17(3)23-26(35)25(19-6-8-21(30)9-7-19)34(28(23)36)22-14-16(2)27-32-31-18(4)33(27)15-22/h6-10,14-15,25H,5,11-13H2,1-4H3
InChIKeyXQCLLKJYKDIUDW-UHFFFAOYSA-N
XLogP5.67
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate (CID 118095173) is ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate is CCOC(=O)n1c(C2=CCOCC2)c(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate?
The InChIKey is XQCLLKJYKDIUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-5-39-29(37)35-24(20-10-12-38-13-11-20)17(3)23-26(35)25(19-6-8-21(30)9-7-19)34(28(23)36)22-14-16(2)27-32-31-18(4)33(27)15-22/h6-10,14-15,25H,5,11-13H2,1-4H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate?
ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate has a molecular weight of 546.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 118095173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).