2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C38H37ClN2O6 — CID 6704987

About 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6704987) has the molecular formula C38H37ClN2O6 and a molecular weight of 653.18 g/mol. Its IUPAC name is 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6704987
• Molecular Formula: C38H37ClN2O6
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: C[C@H]1[C@@H](CN2CCC(O)(c3ccc(Cl)cc3)CC2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C38H37ClN2O6/c1-24-33(22-40-20-18-38(45,19-21-40)28-12-14-29(39)15-13-28)46-37(47-34(24)26-8-6-25(23-42)7-9-26)27-10-16-30(17-11-27)41-35(43)31-4-2-3-5-32(31)36(41)44/h2-17,24,33-34,37,42,45H,18-23H2,1H3/t24-,33+,34+,37+/m0/s1
• InChIKey: VVHIBTLBFFMQEW-QXFZJPMWSA-N
• XLogP: 6.41
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6704987) is 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is C[C@H]1[C@@H](CN2CCC(O)(c3ccc(Cl)cc3)CC2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is VVHIBTLBFFMQEW-QXFZJPMWSA-N. The full InChI is InChI=1S/C38H37ClN2O6/c1-24-33(22-40-20-18-38(45,19-21-40)28-12-14-29(39)15-13-28)46-37(47-34(24)26-8-6-25(23-42)7-9-26)27-10-16-30(17-11-27)41-35(43)31-4-2-3-5-32(31)36(41)44/h2-17,24,33-34,37,42,45H,18-23H2,1H3/t24-,33+,34+,37+/m0/s1.

What are the key properties of 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 653.18 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6704987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).