(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane

C108H109N9O19 — CID 158881345

About (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane

(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane (PubChem CID 158881345) has the molecular formula C108H109N9O19 and a molecular weight of 1837.10 g/mol. Its IUPAC name is (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane
• PubChem CID: 158881345
• Molecular Formula: C108H109N9O19
• Molecular Weight: 1837.10 g/mol
• Exact Mass: 1835.78
• IUPAC Name: (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane
• SMILES: C.COc1ccc(C2=CC3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7cccc(CC(=O)CCCCCN8C(=O)C=CC8=O)c7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CC3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7cccc(N)c7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.O=C(O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C54H52N4O9.C43H40N4O6.C10H13NO4.CH4/c1-33-21-44-46(55-30-38-24-37(26-43(38)53(44)62)35-12-14-42(64-2)15-13-35)28-48(33)66-19-8-20-67-50-29-47-45(27-49(50)65-3)54(63)58-32-39(25-40(58)31-56-47)36-10-7-9-34(22-36)23-41(59)11-5-4-6-18-57-51(60)16-17-52(57)61;1-25-14-35-37(45-22-29-15-28(18-34(29)42(35)48)26-8-10-33(50-2)11-9-26)20-39(25)52-12-5-13-53-41-21-38-36(19-40(41)51-3)43(49)47-24-30(17-32(47)23-46-38)27-6-4-7-31(44)16-27;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;/h7,9-10,12-17,21-22,26-32,38,40,43H,4-6,8,11,18-20,23-25H2,1-3H3;4,6-11,14,16,18-24,29,32,34H,5,12-13,15,17,44H2,1-3H3;5-6H,1-4,7H2,(H,14,15);1H4/t38-,40-,43?;29-,32-,34?;;/m00../s1
• InChIKey: JDBFDWZZSUXPDE-VNAVRJGRSA-N
• XLogP: 18.27
• TPSA: 353.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.10
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?

The IUPAC name of (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane (CID 158881345) is (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane.

What is the SMILES notation for (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?

The canonical SMILES for (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane is C.COc1ccc(C2=CC3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7cccc(CC(=O)CCCCCN8C(=O)C=CC8=O)c7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.COc1ccc(C2=CC3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7cccc(N)c7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.O=C(O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?

The InChIKey is JDBFDWZZSUXPDE-VNAVRJGRSA-N. The full InChI is InChI=1S/C54H52N4O9.C43H40N4O6.C10H13NO4.CH4/c1-33-21-44-46(55-30-38-24-37(26-43(38)53(44)62)35-12-14-42(64-2)15-13-35)28-48(33)66-19-8-20-67-50-29-47-45(27-49(50)65-3)54(63)58-32-39(25-40(58)31-56-47)36-10-7-9-34(22-36)23-41(59)11-5-4-6-18-57-51(60)16-17-52(57)61;1-25-14-35-37(45-22-29-15-28(18-34(29)42(35)48)26-8-10-33(50-2)11-9-26)20-39(25)52-12-5-13-53-41-21-38-36(19-40(41)51-3)43(49)47-24-30(17-32(47)23-46-38)27-6-4-7-31(44)16-27;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;/h7,9-10,12-17,21-22,26-32,38,40,43H,4-6,8,11,18-20,23-25H2,1-3H3;4,6-11,14,16,18-24,29,32,34H,5,12-13,15,17,44H2,1-3H3;5-6H,1-4,7H2,(H,14,15);1H4/t38-,40-,43?;29-,32-,34?;;/m00../s1.

What are the key properties of (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane?

(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane has a molecular weight of 1837.10 g/mol, XLogP of 18.27, 34 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-8-(3-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;1-[7-[3-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-oxoheptyl]pyrrole-2,5-dione;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;methane is sourced from PubChem (CID 158881345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).