3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C36H44N2O7 — CID 123246126

About 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 123246126) has the molecular formula C36H44N2O7 and a molecular weight of 616.76 g/mol. Its IUPAC name is 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 123246126
• Molecular Formula: C36H44N2O7
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.31
• IUPAC Name: 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CCC(COc1ccc(C)c(Oc2ccc(OC)c(OC)c2)c1)C(C)(C)COc1cc2c(cc1OC)C(=O)N1CCCC1C=N2
• InChI: InChI=1S/C36H44N2O7/c1-8-24(21-43-26-12-11-23(2)31(16-26)45-27-13-14-30(40-5)32(17-27)41-6)36(3,4)22-44-34-19-29-28(18-33(34)42-7)35(39)38-15-9-10-25(38)20-37-29/h11-14,16-20,24-25H,8-10,15,21-22H2,1-7H3
• InChIKey: HFZJWLROSKERIC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 88.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 123246126) is 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCC(COc1ccc(C)c(Oc2ccc(OC)c(OC)c2)c1)C(C)(C)COc1cc2c(cc1OC)C(=O)N1CCCC1C=N2.

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

The InChIKey is HFZJWLROSKERIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O7/c1-8-24(21-43-26-12-11-23(2)31(16-26)45-27-13-14-30(40-5)32(17-27)41-6)36(3,4)22-44-34-19-29-28(18-33(34)42-7)35(39)38-15-9-10-25(38)20-37-29/h11-14,16-20,24-25H,8-10,15,21-22H2,1-7H3.

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

3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 616.76 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(3,4-dimethoxyphenoxy)-4-methylphenoxy]methyl]-2,2-dimethylpentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 123246126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).