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

C92H94N16O12 — CID 162222179

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

(6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 162222179) has the molecular formula C92H94N16O12 and a molecular weight of 1615.86 g/mol. Its IUPAC name is (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 162222179
• Molecular Formula: C92H94N16O12
• Molecular Weight: 1615.86 g/mol
• Exact Mass: 1614.72
• IUPAC Name: (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CCN1CCN(c2ccc3nc(-c4ccc(OCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1.COc1cc2c(cc1OCOc1ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C33H36N6O4.C32H34N6O4.C27H24N4O4/c1-3-37-13-15-38(16-14-37)23-8-11-27-29(17-23)36-32(35-27)22-6-9-25(10-7-22)42-21-43-31-19-28-26(18-30(31)41-2)33(40)39-12-4-5-24(39)20-34-28;1-36-12-14-37(15-13-36)22-7-10-26-28(16-22)35-31(34-26)21-5-8-24(9-6-21)41-20-42-30-18-27-25(17-29(30)40-2)32(39)38-11-3-4-23(38)19-33-27;1-33-24-13-20-23(28-15-18-5-4-12-31(18)27(20)32)14-25(24)35-16-34-19-10-8-17(9-11-19)26-29-21-6-2-3-7-22(21)30-26/h6-11,17-20,24H,3-5,12-16,21H2,1-2H3,(H,35,36);5-10,16-19,23H,3-4,11-15,20H2,1-2H3,(H,34,35);2-3,6-11,13-15,18H,4-5,12,16H2,1H3,(H,29,30)/t24-;23-;18-/m000/s1
• InChIKey: ZUGRTYIQMQALLJ-MQDMAXSDSA-N
• XLogP: 14.82
• TPSA: 280.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.86
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 162222179) is (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

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

The canonical SMILES for (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCN1CCN(c2ccc3nc(-c4ccc(OCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cc4)[nH]c3c2)CC1.COc1cc2c(cc1OCOc1ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O.COc1cc2c(cc1OCOc1ccc(-c3nc4ccccc4[nH]3)cc1)N=C[C@@H]1CCCN1C2=O.

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

The InChIKey is ZUGRTYIQMQALLJ-MQDMAXSDSA-N. The full InChI is InChI=1S/C33H36N6O4.C32H34N6O4.C27H24N4O4/c1-3-37-13-15-38(16-14-37)23-8-11-27-29(17-23)36-32(35-27)22-6-9-25(10-7-22)42-21-43-31-19-28-26(18-30(31)41-2)33(40)39-12-4-5-24(39)20-34-28;1-36-12-14-37(15-13-36)22-7-10-26-28(16-22)35-31(34-26)21-5-8-24(9-6-21)41-20-42-30-18-27-25(17-29(30)40-2)32(39)38-11-3-4-23(38)19-33-27;1-33-24-13-20-23(28-15-18-5-4-12-31(18)27(20)32)14-25(24)35-16-34-19-10-8-17(9-11-19)26-29-21-6-2-3-7-22(21)30-26/h6-11,17-20,24H,3-5,12-16,21H2,1-2H3,(H,35,36);5-10,16-19,23H,3-4,11-15,20H2,1-2H3,(H,34,35);2-3,6-11,13-15,18H,4-5,12,16H2,1H3,(H,29,30)/t24-;23-;18-/m000/s1.

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

(6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 1615.86 g/mol, XLogP of 14.82, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[4-(1H-benzimidazol-2-yl)phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[[4-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 162222179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).