2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C42H48ClN11O5 — CID 170629652

About 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 170629652) has the molecular formula C42H48ClN11O5 and a molecular weight of 822.37 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 170629652
• Molecular Formula: C42H48ClN11O5
• Molecular Weight: 822.37 g/mol
• Exact Mass: 821.35
• IUPAC Name: 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4C5CCC4CN(CC4CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC4)C5)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C42H48ClN11O5/c1-44-36(56)23-59-34-18-25-17-26(7-11-32(25)50(2)41(34)58)46-39-31(43)19-45-42(48-39)54-27-8-9-28(54)22-52(21-27)20-24-13-15-53(16-14-24)33-6-4-5-29-37(49-51(3)38(29)33)30-10-12-35(55)47-40(30)57/h4-7,11,17-19,24,27-28,30H,8-10,12-16,20-23H2,1-3H3,(H,44,56)(H,45,46,48)(H,47,55,57)
• InChIKey: VKTBYRCWMPBVSB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.37
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 170629652) is 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4C5CCC4CN(CC4CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC4)C5)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is VKTBYRCWMPBVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN11O5/c1-44-36(56)23-59-34-18-25-17-26(7-11-32(25)50(2)41(34)58)46-39-31(43)19-45-42(48-39)54-27-8-9-28(54)22-52(21-27)20-24-13-15-53(16-14-24)33-6-4-5-29-37(49-51(3)38(29)33)30-10-12-35(55)47-40(30)57/h4-7,11,17-19,24,27-28,30H,8-10,12-16,20-23H2,1-3H3,(H,44,56)(H,45,46,48)(H,47,55,57).

What are the key properties of 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 822.37 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[3-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 170629652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).