(3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H23BrN4O10 — CID 6663065

About (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663065) has the molecular formula C29H23BrN4O10 and a molecular weight of 667.43 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663065
• Molecular Formula: C29H23BrN4O10
• Molecular Weight: 667.43 g/mol
• Exact Mass: 666.06
• IUPAC Name: (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5ccc(CO)o5)C5=C(C[C@H]43)C(=O)C(Br)=CC5=O)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H23BrN4O10/c1-31(2)26-19(33(40)41)7-12(8-20(26)34(42)43)32-28(38)15-5-4-14-16(23(15)29(32)39)9-17-24(21(36)10-18(30)27(17)37)25(14)22-6-3-13(11-35)44-22/h3-4,6-8,10,15-16,23,25,35H,5,9,11H2,1-2H3/t15-,16+,23-,25+/m0/s1
• InChIKey: OYBPCTBBGGTGPL-PMRGHHCASA-N
• XLogP: 3.62
• TPSA: 194.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.43
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663065) is (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)[C@H]3[C@H](CC=C4[C@H](c5ccc(CO)o5)C5=C(C[C@H]43)C(=O)C(Br)=CC5=O)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is OYBPCTBBGGTGPL-PMRGHHCASA-N. The full InChI is InChI=1S/C29H23BrN4O10/c1-31(2)26-19(33(40)41)7-12(8-20(26)34(42)43)32-28(38)15-5-4-14-16(23(15)29(32)39)9-17-24(21(36)10-18(30)27(17)37)25(14)22-6-3-13(11-35)44-22/h3-4,6-8,10,15-16,23,25,35H,5,9,11H2,1-2H3/t15-,16+,23-,25+/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 667.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).