(3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C40H49N7O4 — CID 172630512

About (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 172630512) has the molecular formula C40H49N7O4 and a molecular weight of 691.88 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 172630512
• Molecular Formula: C40H49N7O4
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.38
• IUPAC Name: (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](c2ccc(N3CCC(CN4CCN(C(=O)C5(C6CC6)CCN(c6cnnc(-c7ccccc7O)c6)CC5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C40H49N7O4/c48-36-4-2-1-3-34(36)35-25-32(26-41-43-35)46-19-15-40(16-20-46,30-7-8-30)39(51)47-23-21-44(22-24-47)27-28-13-17-45(18-14-28)31-9-5-29(6-10-31)33-11-12-37(49)42-38(33)50/h1-6,9-10,25-26,28,30,33,48H,7-8,11-24,27H2,(H,42,49,50)/t33-/m1/s1
• InChIKey: VPIGEYOHXNDUPS-MGBGTMOVSA-N
• XLogP: 4.43
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	4.43
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 (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 172630512) is (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is O=C1CC[C@H](c2ccc(N3CCC(CN4CCN(C(=O)C5(C6CC6)CCN(c6cnnc(-c7ccccc7O)c6)CC5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is VPIGEYOHXNDUPS-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H49N7O4/c48-36-4-2-1-3-34(36)35-25-32(26-41-43-35)46-19-15-40(16-20-46,30-7-8-30)39(51)47-23-21-44(22-24-47)27-28-13-17-45(18-14-28)31-9-5-29(6-10-31)33-11-12-37(49)42-38(33)50/h1-6,9-10,25-26,28,30,33,48H,7-8,11-24,27H2,(H,42,49,50)/t33-/m1/s1.

What are the key properties of (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 691.88 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[[4-[4-cyclopropyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 172630512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).