(6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C32H35N3O6 — CID 90345627

About (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90345627) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90345627
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1ccc(Oc2ccc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C32H35N3O6/c1-22-9-11-25(12-10-22)41-30-14-13-26(19-29(30)35(37)38)39-16-5-3-4-6-17-40-31-20-28-27(18-23(31)2)32(36)34-15-7-8-24(34)21-33-28/h9-14,18-21,24H,3-8,15-17H2,1-2H3/t24-/m0/s1
• InChIKey: GALBQMOEBRTOMM-DEOSSOPVSA-N
• XLogP: 7.34
• TPSA: 103.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90345627) is (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(Oc2ccc(OCCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2[N+](=O)[O-])cc1.

What is the InChIKey of (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is GALBQMOEBRTOMM-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-22-9-11-25(12-10-22)41-30-14-13-26(19-29(30)35(37)38)39-16-5-3-4-6-17-40-31-20-28-27(18-23(31)2)32(36)34-15-7-8-24(34)21-33-28/h9-14,18-21,24H,3-8,15-17H2,1-2H3/t24-/m0/s1.

What are the key properties of (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 557.65 g/mol, XLogP of 7.34, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methyl-3-[6-[4-(4-methylphenoxy)-3-nitrophenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90345627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).