2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C37H41ClN10O5 — CID 170629685

About 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 170629685) has the molecular formula C37H41ClN10O5 and a molecular weight of 741.25 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 170629685
• Molecular Formula: C37H41ClN10O5
• Molecular Weight: 741.25 g/mol
• Exact Mass: 740.29
• IUPAC Name: 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC5CN(c6cccc7c(C8CCC(=O)NC8O)nn(C)c67)CC5C4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C37H41ClN10O5/c1-39-31(50)19-53-29-14-21-13-23(7-9-27(21)45(2)36(29)52)41-34-26(38)15-40-37(43-34)47-12-11-20-16-48(18-22(20)17-47)28-6-4-5-24-32(44-46(3)33(24)28)25-8-10-30(49)42-35(25)51/h4-7,9,13-15,20,22,25,35,51H,8,10-12,16-19H2,1-3H3,(H,39,50)(H,42,49)(H,40,41,43)
• InChIKey: DAEIBUQLJBPSEF-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 171.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.25
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 170629685) is 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC5CN(c6cccc7c(C8CCC(=O)NC8O)nn(C)c67)CC5C4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is DAEIBUQLJBPSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN10O5/c1-39-31(50)19-53-29-14-21-13-23(7-9-27(21)45(2)36(29)52)41-34-26(38)15-40-37(43-34)47-12-11-20-16-48(18-22(20)17-47)28-6-4-5-24-32(44-46(3)33(24)28)25-8-10-30(49)42-35(25)51/h4-7,9,13-15,20,22,25,35,51H,8,10-12,16-19H2,1-3H3,(H,39,50)(H,42,49)(H,40,41,43).

What are the key properties of 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 741.25 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[2-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-7-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 170629685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).