[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium

C82H96N7O20S+ — CID 166914357

About [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium

[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium (PubChem CID 166914357) has the molecular formula C82H96N7O20S+ and a molecular weight of 1531.77 g/mol. Its IUPAC name is [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium
• PubChem CID: 166914357
• Molecular Formula: C82H96N7O20S+
• Molecular Weight: 1531.77 g/mol
• Exact Mass: 1530.64
• IUPAC Name: [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)OC(C)(C)C)ccc4O[C@@H]4OC(CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C82H95N7O20S/c1-80(2,3)107-79(97)86-46-82(6,7)48-102-47-81(4,5)45-85-75(94)55-22-25-65(105-78-74(93)73(92)72(91)71(42-90)106-78)70(31-55)109-110(98,99)108-60-23-20-49(21-24-60)40-89(8,9)41-50-26-51(43-103-68-34-63-61(32-66(68)100-10)76(95)87-38-56-18-14-12-16-53(56)29-58(87)36-83-63)28-52(27-50)44-104-69-35-64-62(33-67(69)101-11)77(96)88-39-57-19-15-13-17-54(57)30-59(88)37-84-64/h12-28,31-37,58-59,71-74,78,90-93H,29-30,38-48H2,1-11H3,(H-,85,86,94,97)/p+1/t58-,59-,71?,72-,73-,74+,78+/m0/s1
• InChIKey: YTXOPCBMVUNXQN-DSHGCNNWSA-O
• XLogP: 9.41
• TPSA: 330.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.77
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium?

The IUPAC name of [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium (CID 166914357) is [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium.

What is the SMILES notation for [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium?

The canonical SMILES for [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)OC(C)(C)C)ccc4O[C@@H]4OC(CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium?

The InChIKey is YTXOPCBMVUNXQN-DSHGCNNWSA-O. The full InChI is InChI=1S/C82H95N7O20S/c1-80(2,3)107-79(97)86-46-82(6,7)48-102-47-81(4,5)45-85-75(94)55-22-25-65(105-78-74(93)73(92)72(91)71(42-90)106-78)70(31-55)109-110(98,99)108-60-23-20-49(21-24-60)40-89(8,9)41-50-26-51(43-103-68-34-63-61(32-66(68)100-10)76(95)87-38-56-18-14-12-16-53(56)29-58(87)36-83-63)28-52(27-50)44-104-69-35-64-62(33-67(69)101-11)77(96)88-39-57-19-15-13-17-54(57)30-59(88)37-84-64/h12-28,31-37,58-59,71-74,78,90-93H,29-30,38-48H2,1-11H3,(H-,85,86,94,97)/p+1/t58-,59-,71?,72-,73-,74+,78+/m0/s1.

What are the key properties of [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium?

[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium has a molecular weight of 1531.77 g/mol, XLogP of 9.41, 28 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl-[[4-[5-[[3-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]-dimethylazanium is sourced from PubChem (CID 166914357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).