1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione

C78H90N10O11 — CID 159474340

About 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione

1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione (PubChem CID 159474340) has the molecular formula C78H90N10O11 and a molecular weight of 1343.64 g/mol. Its IUPAC name is 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione.

Molecular Properties

• Compound Name: 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione
• PubChem CID: 159474340
• Molecular Formula: C78H90N10O11
• Molecular Weight: 1343.64 g/mol
• Exact Mass: 1342.68
• IUPAC Name: 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione
• SMILES: COc1ccc([C@@H]2[C@@H]3CCc4ccc(CO)cc4C3=NN2C(=O)CC(=O)N2CCOCC2)cc1.Cc1ccc([C@@H]2[C@@H]3CCc4ccc(CO)cc4C3=NN2C(=O)CC(=O)N2CCOCC2)cc1.Cc1ccc([C@@H]2[C@@H]3CCc4ccc(CO)cc4C3=NN2C(=O)CN2CCN(C)CC2)cc1
• InChI: InChI=1S/C26H32N4O2.C26H29N3O5.C26H29N3O4/c1-18-3-6-21(7-4-18)26-22-10-9-20-8-5-19(17-31)15-23(20)25(22)27-30(26)24(32)16-29-13-11-28(2)12-14-29;1-33-20-7-4-19(5-8-20)26-21-9-6-18-3-2-17(16-30)14-22(18)25(21)27-29(26)24(32)15-23(31)28-10-12-34-13-11-28;1-17-2-5-20(6-3-17)26-21-9-8-19-7-4-18(16-30)14-22(19)25(21)27-29(26)24(32)15-23(31)28-10-12-33-13-11-28/h3-8,15,22,26,31H,9-14,16-17H2,1-2H3;2-5,7-8,14,21,26,30H,6,9-13,15-16H2,1H3;2-7,14,21,26,30H,8-13,15-16H2,1H3/t22-,26-;2*21-,26-/m111/s1
• InChIKey: LWEOBWUAGHVZKI-UBJSVJMQSA-N
• XLogP: 7.46
• TPSA: 233.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.64
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione?

The IUPAC name of 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione (CID 159474340) is 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione.

What is the SMILES notation for 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione?

The canonical SMILES for 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione is COc1ccc([C@@H]2[C@@H]3CCc4ccc(CO)cc4C3=NN2C(=O)CC(=O)N2CCOCC2)cc1.Cc1ccc([C@@H]2[C@@H]3CCc4ccc(CO)cc4C3=NN2C(=O)CC(=O)N2CCOCC2)cc1.Cc1ccc([C@@H]2[C@@H]3CCc4ccc(CO)cc4C3=NN2C(=O)CN2CCN(C)CC2)cc1.

What is the InChIKey of 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione?

The InChIKey is LWEOBWUAGHVZKI-UBJSVJMQSA-N. The full InChI is InChI=1S/C26H32N4O2.C26H29N3O5.C26H29N3O4/c1-18-3-6-21(7-4-18)26-22-10-9-20-8-5-19(17-31)15-23(20)25(22)27-30(26)24(32)16-29-13-11-28(2)12-14-29;1-33-20-7-4-19(5-8-20)26-21-9-6-18-3-2-17(16-30)14-22(18)25(21)27-29(26)24(32)15-23(31)28-10-12-34-13-11-28;1-17-2-5-20(6-3-17)26-21-9-8-19-7-4-18(16-30)14-22(19)25(21)27-29(26)24(32)15-23(31)28-10-12-33-13-11-28/h3-8,15,22,26,31H,9-14,16-17H2,1-2H3;2-5,7-8,14,21,26,30H,6,9-13,15-16H2,1H3;2-7,14,21,26,30H,8-13,15-16H2,1H3/t22-,26-;2*21-,26-/m111/s1.

What are the key properties of 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione?

1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione has a molecular weight of 1343.64 g/mol, XLogP of 7.46, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone;1-[(3S,3aS)-8-(hydroxymethyl)-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-morpholin-4-ylpropane-1,3-dione is sourced from PubChem (CID 159474340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).