3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile

C49H58ClN7O4 — CID 163378001

About 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile

3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile (PubChem CID 163378001) has the molecular formula C49H58ClN7O4 and a molecular weight of 844.50 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile
• PubChem CID: 163378001
• Molecular Formula: C49H58ClN7O4
• Molecular Weight: 844.50 g/mol
• Exact Mass: 843.42
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile
• SMILES: COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(CN5CCC(C6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)n3)cc2)cc1C#N
• InChI: InChI=1S/C49H58ClN7O4/c1-49(2,39-28-37(30-51)46(60-3)44(50)29-39)38-6-10-42(11-7-38)61-32-40-14-21-52-48(53-40)57-24-15-33(16-25-57)31-55-22-17-34(18-23-55)35-19-26-56(27-20-35)41-8-4-36(5-9-41)43-12-13-45(58)54-47(43)59/h4-11,14,21,28-29,33-35,43H,12-13,15-20,22-27,31-32H2,1-3H3,(H,54,58,59)
• InChIKey: LMGPHVRULXQFMA-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 123.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.50
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile (CID 163378001) is 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile is COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(CN5CCC(C6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)CC4)n3)cc2)cc1C#N.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

The InChIKey is LMGPHVRULXQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClN7O4/c1-49(2,39-28-37(30-51)46(60-3)44(50)29-39)38-6-10-42(11-7-38)61-32-40-14-21-52-48(53-40)57-24-15-33(16-25-57)31-55-22-17-34(18-23-55)35-19-26-56(27-20-35)41-8-4-36(5-9-41)43-12-13-45(58)54-47(43)59/h4-11,14,21,28-29,33-35,43H,12-13,15-20,22-27,31-32H2,1-3H3,(H,54,58,59).

What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile?

3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile has a molecular weight of 844.50 g/mol, XLogP of 8.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 163378001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).