(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

C47H51N5O6 — CID 146427245

About (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (PubChem CID 146427245) has the molecular formula C47H51N5O6 and a molecular weight of 781.95 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

Molecular Properties

• Compound Name: (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• PubChem CID: 146427245
• Molecular Formula: C47H51N5O6
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.38
• IUPAC Name: (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
• SMILES: CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCC(C)(C)CC(C)(C)COc5cc6c(cc5OC)C(=O)N5Cc7ccccc7C[C@H]5C=N6)cc4N=CC3C2)cc1
• InChI: InChI=1S/C47H51N5O6/c1-46(2,27-57-42-20-38-36(18-40(42)55-6)44(53)51-24-31-11-9-8-10-30(31)16-34(51)22-49-38)26-47(3,4)28-58-43-21-39-37(19-41(43)56-7)45(54)52-25-32(17-35(52)23-50-39)29-12-14-33(48-5)15-13-29/h8-15,18-23,25,34-35,48H,16-17,24,26-28H2,1-7H3/t34-,35?/m0/s1
• InChIKey: YNPDYBGBVPDMRS-SFCXHYMASA-N
• XLogP: 8.90
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The IUPAC name of (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one (CID 146427245) is (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one.

What is the SMILES notation for (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The canonical SMILES for (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is CNc1ccc(C2=CN3C(=O)c4cc(OC)c(OCC(C)(C)CC(C)(C)COc5cc6c(cc5OC)C(=O)N5Cc7ccccc7C[C@H]5C=N6)cc4N=CC3C2)cc1.

What is the InChIKey of (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

The InChIKey is YNPDYBGBVPDMRS-SFCXHYMASA-N. The full InChI is InChI=1S/C47H51N5O6/c1-46(2,27-57-42-20-38-36(18-40(42)55-6)44(53)51-24-31-11-9-8-10-30(31)16-34(51)22-49-38)26-47(3,4)28-58-43-21-39-37(19-41(43)56-7)45(54)52-25-32(17-35(52)23-50-39)29-12-14-33(48-5)15-13-29/h8-15,18-23,25,34-35,48H,16-17,24,26-28H2,1-7H3/t34-,35?/m0/s1.

What are the key properties of (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one?

(6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one has a molecular weight of 781.95 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methoxy-3-[5-[[2-methoxy-8-[4-(methylamino)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-2,2,4,4-tetramethylpentoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one is sourced from PubChem (CID 146427245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).