3-[4-[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]phenyl]piperidine-2,6-dione

C38H46ClN7O4 — CID 170978391

About 3-[4-[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]phenyl]piperidine-2,6-dione

3-[4-[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]phenyl]piperidine-2,6-dione (PubChem CID 170978391) has the molecular formula C38H46ClN7O4 and a molecular weight of 700.28 g/mol. Its IUPAC name is 3-[4-[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]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[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]phenyl]piperidine-2,6-dione
• PubChem CID: 170978391
• Molecular Formula: C38H46ClN7O4
• Molecular Weight: 700.28 g/mol
• Exact Mass: 699.33
• IUPAC Name: 3-[4-[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]phenyl]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)cc3)CC4)cc2)C1
• InChI: InChI=1S/C38H46ClN7O4/c1-43-23-28(21-29(24-43)41-32-22-40-44(2)37(50)34(32)39)25-3-5-27(6-4-25)36(49)46-19-15-38(16-20-46)13-17-45(18-14-38)30-9-7-26(8-10-30)31-11-12-33(47)42-35(31)48/h3-10,22,28-29,31,41H,11-21,23-24H2,1-2H3,(H,42,47,48)/t28-,29+,31?/m0/s1
• InChIKey: GZJHJMCJPDLFIV-SECPYKCTSA-N
• XLogP: 4.38
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[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]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[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]phenyl]piperidine-2,6-dione (CID 170978391) is 3-[4-[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]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[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]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[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]phenyl]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)cc3)CC4)cc2)C1.

What is the InChIKey of 3-[4-[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]phenyl]piperidine-2,6-dione?

The InChIKey is GZJHJMCJPDLFIV-SECPYKCTSA-N. The full InChI is InChI=1S/C38H46ClN7O4/c1-43-23-28(21-29(24-43)41-32-22-40-44(2)37(50)34(32)39)25-3-5-27(6-4-25)36(49)46-19-15-38(16-20-46)13-17-45(18-14-38)30-9-7-26(8-10-30)31-11-12-33(47)42-35(31)48/h3-10,22,28-29,31,41H,11-21,23-24H2,1-2H3,(H,42,47,48)/t28-,29+,31?/m0/s1.

What are the key properties of 3-[4-[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]phenyl]piperidine-2,6-dione?

3-[4-[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]phenyl]piperidine-2,6-dione has a molecular weight of 700.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[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]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).