(6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C39H47N5O4S — CID 71104887

About (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 71104887) has the molecular formula C39H47N5O4S and a molecular weight of 681.90 g/mol. Its IUPAC name is (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 71104887
• Molecular Formula: C39H47N5O4S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.33
• IUPAC Name: (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc(-c2nc3ccccc3s2)ccc1OCCCCN1CCN(CCCCOc2cc3c(cc2C)C(=O)N2CCC[C@H]2C=N3)CC1
• InChI: InChI=1S/C39H47N5O4S/c1-28-24-31-33(40-27-30-10-9-17-44(30)39(31)45)26-35(28)48-23-8-6-16-43-20-18-42(19-21-43)15-5-7-22-47-34-14-13-29(25-36(34)46-2)38-41-32-11-3-4-12-37(32)49-38/h3-4,11-14,24-27,30H,5-10,15-23H2,1-2H3/t30-/m0/s1
• InChIKey: AVFQFANLJZPJBN-PMERELPUSA-N
• XLogP: 7.24
• TPSA: 79.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 71104887) is (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(-c2nc3ccccc3s2)ccc1OCCCCN1CCN(CCCCOc2cc3c(cc2C)C(=O)N2CCC[C@H]2C=N3)CC1.

What is the InChIKey of (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is AVFQFANLJZPJBN-PMERELPUSA-N. The full InChI is InChI=1S/C39H47N5O4S/c1-28-24-31-33(40-27-30-10-9-17-44(30)39(31)45)26-35(28)48-23-8-6-16-43-20-18-42(19-21-43)15-5-7-22-47-34-14-13-29(25-36(34)46-2)38-41-32-11-3-4-12-37(32)49-38/h3-4,11-14,24-27,30H,5-10,15-23H2,1-2H3/t30-/m0/s1.

What are the key properties of (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 681.90 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butyl]piperazin-1-yl]butoxy]-2-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 71104887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).