(6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C33H37IN2O5 — CID 90345635

About (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90345635) has the molecular formula C33H37IN2O5 and a molecular weight of 668.57 g/mol. Its IUPAC name is (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 90345635
• Molecular Formula: C33H37IN2O5
• Molecular Weight: 668.57 g/mol
• Exact Mass: 668.17
• IUPAC Name: (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2I)cc(C)c1C
• InChI: InChI=1S/C33H37IN2O5/c1-21-15-26(18-32(38-4)23(21)3)41-30-11-10-25(17-28(30)34)39-13-6-5-7-14-40-31-19-29-27(16-22(31)2)33(37)36-12-8-9-24(36)20-35-29/h10-11,15-20,24H,5-9,12-14H2,1-4H3/t24-/m0/s1
• InChIKey: QLLRYUZJIYEJIM-DEOSSOPVSA-N
• XLogP: 7.97
• TPSA: 69.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.57
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90345635) is (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(Oc2ccc(OCCCCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cc2I)cc(C)c1C.

What is the InChIKey of (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is QLLRYUZJIYEJIM-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H37IN2O5/c1-21-15-26(18-32(38-4)23(21)3)41-30-11-10-25(17-28(30)34)39-13-6-5-7-14-40-31-19-29-27(16-22(31)2)33(37)36-12-8-9-24(36)20-35-29/h10-11,15-20,24H,5-9,12-14H2,1-4H3/t24-/m0/s1.

What are the key properties of (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 668.57 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[3-iodo-4-(3-methoxy-4,5-dimethylphenoxy)phenoxy]pentoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90345635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).