ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate

C34H41ClN6O5 — CID 22293884

About ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate

ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate (PubChem CID 22293884) has the molecular formula C34H41ClN6O5 and a molecular weight of 649.19 g/mol. Its IUPAC name is ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate
• PubChem CID: 22293884
• Molecular Formula: C34H41ClN6O5
• Molecular Weight: 649.19 g/mol
• Exact Mass: 648.28
• IUPAC Name: ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21
• InChI: InChI=1S/C34H41ClN6O5/c1-4-46-32(44)21-39-30-7-5-6-8-31(30)41(34(39)45)25-11-14-37(15-12-25)18-26(43)19-40-29-13-16-38(23(3)42)20-27(29)33(36-40)24-9-10-28(35)22(2)17-24/h5-10,17,25-26,43H,4,11-16,18-21H2,1-3H3
• InChIKey: ZQHUONVKGRSXII-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.19
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate (CID 22293884) is ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate is CCOC(=O)Cn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(Cl)c(C)c4)c4c3CCN(C(C)=O)C4)CC2)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate?

The InChIKey is ZQHUONVKGRSXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O5/c1-4-46-32(44)21-39-30-7-5-6-8-31(30)41(34(39)45)25-11-14-37(15-12-25)18-26(43)19-40-29-13-16-38(23(3)42)20-27(29)33(36-40)24-9-10-28(35)22(2)17-24/h5-10,17,25-26,43H,4,11-16,18-21H2,1-3H3.

What are the key properties of ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate?

ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate has a molecular weight of 649.19 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]acetate is sourced from PubChem (CID 22293884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).