5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid

C38H42Cl2N6O5 — CID 177214265

About 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid (PubChem CID 177214265) has the molecular formula C38H42Cl2N6O5 and a molecular weight of 733.70 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid
• PubChem CID: 177214265
• Molecular Formula: C38H42Cl2N6O5
• Molecular Weight: 733.70 g/mol
• Exact Mass: 732.26
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid
• SMILES: CC.COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.O=C(O)C1CCNCC1
• InChI: InChI=1S/C30H25Cl2N5O3.C6H11NO2.C2H6/c1-36-23-13-14-33-27(24(23)29(38)37(2)30(36)39)34-21-12-6-10-19(26(21)32)18-9-5-11-20(25(18)31)22-15-16-7-4-8-17(16)28(35-22)40-3;8-6(9)5-1-3-7-4-2-5;1-2/h5-6,9-15H,4,7-8H2,1-3H3,(H,33,34);5,7H,1-4H2,(H,8,9);1-2H3
• InChIKey: ORUATOAIOGFXBI-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 140.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.70
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid (CID 177214265) is 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid is CC.COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cc2c1CCC2.O=C(O)C1CCNCC1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

The InChIKey is ORUATOAIOGFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O3.C6H11NO2.C2H6/c1-36-23-13-14-33-27(24(23)29(38)37(2)30(36)39)34-21-12-6-10-19(26(21)32)18-9-5-11-20(25(18)31)22-15-16-7-4-8-17(16)28(35-22)40-3;8-6(9)5-1-3-7-4-2-5;1-2/h5-6,9-15H,4,7-8H2,1-3H3,(H,33,34);5,7H,1-4H2,(H,8,9);1-2H3.

What are the key properties of 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid?

5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid has a molecular weight of 733.70 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione;ethane;piperidine-4-carboxylic acid is sourced from PubChem (CID 177214265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).