3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione

C37H45ClN8O4 — CID 170979414

About 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione

3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione (PubChem CID 170979414) has the molecular formula C37H45ClN8O4 and a molecular weight of 701.27 g/mol. Its IUPAC name is 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione
• PubChem CID: 170979414
• Molecular Formula: C37H45ClN8O4
• Molecular Weight: 701.27 g/mol
• Exact Mass: 700.33
• IUPAC Name: 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cn3)CC4)cc2)C1
• InChI: InChI=1S/C37H45ClN8O4/c1-43-22-27(19-28(23-43)41-30-21-40-44(2)36(50)33(30)38)24-3-5-25(6-4-24)35(49)46-17-13-37(14-18-46)11-15-45(16-12-37)31-9-7-26(20-39-31)29-8-10-32(47)42-34(29)48/h3-7,9,20-21,27-29,41H,8,10-19,22-23H2,1-2H3,(H,42,47,48)/t27-,28+,29?/m0/s1
• InChIKey: DRKYMFFWCMTVFY-POZJPKTBSA-N
• XLogP: 3.77
• TPSA: 132.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.27
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione (CID 170979414) is 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cn3)CC4)cc2)C1.

What is the InChIKey of 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

The InChIKey is DRKYMFFWCMTVFY-POZJPKTBSA-N. The full InChI is InChI=1S/C37H45ClN8O4/c1-43-22-27(19-28(23-43)41-30-21-40-44(2)36(50)33(30)38)24-3-5-25(6-4-24)35(49)46-17-13-37(14-18-46)11-15-45(16-12-37)31-9-7-26(20-39-31)29-8-10-32(47)42-34(29)48/h3-7,9,20-21,27-29,41H,8,10-19,22-23H2,1-2H3,(H,42,47,48)/t27-,28+,29?/m0/s1.

What are the key properties of 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione?

3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione has a molecular weight of 701.27 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[(3R,5R)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]-3-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 170979414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).