3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid

C24H34N4O3S2 — CID 87340328

About 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid

3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid (PubChem CID 87340328) has the molecular formula C24H34N4O3S2 and a molecular weight of 490.70 g/mol. Its IUPAC name is 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid.

Molecular Properties

• Compound Name: 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid
• PubChem CID: 87340328
• Molecular Formula: C24H34N4O3S2
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.21
• IUPAC Name: 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid
• SMILES: COc1cc2c(cc1OCCCCCC1CN(C(=S)S)CCN1C)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C24H34N4O3S2/c1-26-10-11-27(24(32)33)16-18(26)7-4-3-5-12-31-22-14-20-19(13-21(22)30-2)23(29)28-9-6-8-17(28)15-25-20/h13-15,17-18H,3-12,16H2,1-2H3,(H,32,33)/t17-,18?/m0/s1
• InChIKey: XQQUYNXTUAZBQO-ZENAZSQFSA-N
• XLogP: 3.79
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid?

The IUPAC name of 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid (CID 87340328) is 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid.

What is the SMILES notation for 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid?

The canonical SMILES for 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid is COc1cc2c(cc1OCCCCCC1CN(C(=S)S)CCN1C)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid?

The InChIKey is XQQUYNXTUAZBQO-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H34N4O3S2/c1-26-10-11-27(24(32)33)16-18(26)7-4-3-5-12-31-22-14-20-19(13-21(22)30-2)23(29)28-9-6-8-17(28)15-25-20/h13-15,17-18H,3-12,16H2,1-2H3,(H,32,33)/t17-,18?/m0/s1.

What are the key properties of 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid?

3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid has a molecular weight of 490.70 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-4-methylpiperazine-1-carbodithioic acid is sourced from PubChem (CID 87340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).