(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C44H34ClN5O9 — CID 6653945

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653945) has the molecular formula C44H34ClN5O9 and a molecular weight of 812.24 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653945
• Molecular Formula: C44H34ClN5O9
• Molecular Weight: 812.24 g/mol
• Exact Mass: 811.20
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H34ClN5O9/c1-46(2)39-33(49(56)57)20-27(21-34(39)50(58)59)47-40(52)30-17-16-29-31(36(30)42(47)54)22-32-41(53)48(26-13-8-12-25(45)19-26)43(55)44(32,24-10-4-3-5-11-24)38(29)37-28-14-7-6-9-23(28)15-18-35(37)51/h3-16,18-21,30-32,36,38,51H,17,22H2,1-2H3/t30-,31+,32-,36-,38+,44+/m0/s1
• InChIKey: VWXTWKPBKZRNAJ-FQNSOWLWSA-N
• XLogP: 7.45
• TPSA: 184.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.24
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653945) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5cccc(Cl)c5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is VWXTWKPBKZRNAJ-FQNSOWLWSA-N. The full InChI is InChI=1S/C44H34ClN5O9/c1-46(2)39-33(49(56)57)20-27(21-34(39)50(58)59)47-40(52)30-17-16-29-31(36(30)42(47)54)22-32-41(53)48(26-13-8-12-25(45)19-26)43(55)44(32,24-10-4-3-5-11-24)38(29)37-28-14-7-6-9-23(28)15-18-35(37)51/h3-16,18-21,30-32,36,38,51H,17,22H2,1-2H3/t30-,31+,32-,36-,38+,44+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 812.24 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).