2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H35Cl2N3O5 — CID 4173348

About 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4173348) has the molecular formula C37H35Cl2N3O5 and a molecular weight of 672.61 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4173348
• Molecular Formula: C37H35Cl2N3O5
• Molecular Weight: 672.61 g/mol
• Exact Mass: 671.20
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O
• InChI: InChI=1S/C37H35Cl2N3O5/c1-40-34(46)36(38)19-28-25(30(37(36,39)35(40)47)27-12-11-22-9-5-6-10-24(22)31(27)43)13-14-26-29(28)33(45)42(32(26)44)23-15-17-41(18-16-23)20-21-7-3-2-4-8-21/h2-13,23,26,28-30,43H,14-20H2,1H3
• InChIKey: XAFAWEHYCHLNFK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4173348) is 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O.

What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is XAFAWEHYCHLNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N3O5/c1-40-34(46)36(38)19-28-25(30(37(36,39)35(40)47)27-12-11-22-9-5-6-10-24(22)31(27)43)13-14-26-29(28)33(45)42(32(26)44)23-15-17-41(18-16-23)20-21-7-3-2-4-8-21/h2-13,23,26,28-30,43H,14-20H2,1H3.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 672.61 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4173348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).