3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C54H61F2N9O5 — CID 171786601

About 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 171786601) has the molecular formula C54H61F2N9O5 and a molecular weight of 954.14 g/mol. Its IUPAC name is 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 171786601
• Molecular Formula: C54H61F2N9O5
• Molecular Weight: 954.14 g/mol
• Exact Mass: 953.48
• IUPAC Name: 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OC5CCN(C(=O)C6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H61F2N9O5/c1-30-5-4-20-65(29-30)51-42-28-57-49(41-27-37(66)25-35-9-14-43(55)31(2)46(35)41)47(56)50(42)59-54(60-51)70-38-18-23-64(24-19-38)53(69)33-6-10-36(11-7-33)63-21-16-32(17-22-63)34-8-12-39-44(26-34)62(3)61-48(39)40-13-15-45(67)58-52(40)68/h8-9,12,14,25-28,30,32-33,36,38,40,66H,4-7,10-11,13,15-24,29H2,1-3H3,(H,58,67,68)/t30-,33?,36?,40?/m0/s1
• InChIKey: XYEIALKLZHREJT-DPBRLADSSA-N
• XLogP: 8.59
• TPSA: 158.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.14
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 171786601) is 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OC5CCN(C(=O)C6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is XYEIALKLZHREJT-DPBRLADSSA-N. The full InChI is InChI=1S/C54H61F2N9O5/c1-30-5-4-20-65(29-30)51-42-28-57-49(41-27-37(66)25-35-9-14-43(55)31(2)46(35)41)47(56)50(42)59-54(60-51)70-38-18-23-64(24-19-38)53(69)33-6-10-36(11-7-33)63-21-16-32(17-22-63)34-8-12-39-44(26-34)62(3)61-48(39)40-13-15-45(67)58-52(40)68/h8-9,12,14,25-28,30,32-33,36,38,40,66H,4-7,10-11,13,15-24,29H2,1-3H3,(H,58,67,68)/t30-,33?,36?,40?/m0/s1.

What are the key properties of 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 954.14 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[4-[4-[8-fluoro-7-(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl)-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidine-1-carbonyl]cyclohexyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171786601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).