(6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C37H44N6O4 — CID 11388085

About (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 11388085) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 11388085
• Molecular Formula: C37H44N6O4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.34
• IUPAC Name: (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CCN1CCN(c2ccc3nc(-c4ccc(OCCCCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C37H44N6O4/c1-3-41-16-18-42(19-17-41)27-11-14-31-33(22-27)40-36(39-31)26-9-12-29(13-10-26)46-20-5-4-6-21-47-35-24-32-30(23-34(35)45-2)37(44)43-15-7-8-28(43)25-38-32/h9-14,22-25,28H,3-8,15-21H2,1-2H3,(H,39,40)/t28-/m0/s1
• InChIKey: WSEBXJUXGQIHRN-NDEPHWFRSA-N
• XLogP: 6.33
• TPSA: 95.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 11388085) is (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCN1CCN(c2ccc3nc(-c4ccc(OCCCCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1.

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

The InChIKey is WSEBXJUXGQIHRN-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-3-41-16-18-42(19-17-41)27-11-14-31-33(22-27)40-36(39-31)26-9-12-29(13-10-26)46-20-5-4-6-21-47-35-24-32-30(23-34(35)45-2)37(44)43-15-7-8-28(43)25-38-32/h9-14,22-25,28H,3-8,15-21H2,1-2H3,(H,39,40)/t28-/m0/s1.

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

(6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 636.80 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 11388085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).