6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C72H88N10O11 — CID 123762251

About 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 123762251) has the molecular formula C72H88N10O11 and a molecular weight of 1269.55 g/mol. Its IUPAC name is 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 123762251
• Molecular Formula: C72H88N10O11
• Molecular Weight: 1269.55 g/mol
• Exact Mass: 1268.66
• IUPAC Name: 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)CC1C=N3)N=CC1CC(c3ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCCn4c(O)cc(C5CCCCCCC5)c4O)C(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C72H88N10O11/c1-45(2)67(77-65(83)18-13-10-14-27-80-66(84)38-56(70(80)87)49-16-11-8-7-9-12-17-49)69(86)75-46(3)68(85)76-52-23-19-47(20-24-52)50-34-54-41-73-59-39-63(61(90-5)36-57(59)71(88)81(54)43-50)92-32-15-33-93-64-40-60-58(37-62(64)91-6)72(89)82-44-51(35-55(82)42-74-60)48-21-25-53(26-22-48)79-30-28-78(4)29-31-79/h19-26,36-46,49,54-55,67,84,87H,7-18,27-35H2,1-6H3,(H,75,86)(H,76,85)(H,77,83)
• InChIKey: QIDIYEBUWFTTQQ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 241.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.55
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 123762251) is 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N5CCN(C)CC5)cc4)CC1C=N3)N=CC1CC(c3ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCCn4c(O)cc(C5CCCCCCC5)c4O)C(C)C)cc3)=CN1C2=O.

What is the InChIKey of 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is QIDIYEBUWFTTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H88N10O11/c1-45(2)67(77-65(83)18-13-10-14-27-80-66(84)38-56(70(80)87)49-16-11-8-7-9-12-17-49)69(86)75-46(3)68(85)76-52-23-19-47(20-24-52)50-34-54-41-73-59-39-63(61(90-5)36-57(59)71(88)81(54)43-50)92-32-15-33-93-64-40-60-58(37-62(64)91-6)72(89)82-44-51(35-55(82)42-74-60)48-21-25-53(26-22-48)79-30-28-78(4)29-31-79/h19-26,36-46,49,54-55,67,84,87H,7-18,27-35H2,1-6H3,(H,75,86)(H,76,85)(H,77,83).

What are the key properties of 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 1269.55 g/mol, XLogP of 11.13, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyclooctyl-2,5-dihydroxypyrrol-1-yl)-N-[1-[[1-[4-[2-methoxy-3-[3-[[2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 123762251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).