methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione

C56H50N4O7 — CID 158893492

About methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione

methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione (PubChem CID 158893492) has the molecular formula C56H50N4O7 and a molecular weight of 891.04 g/mol. Its IUPAC name is methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione.

Molecular Properties

• Compound Name: methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione
• PubChem CID: 158893492
• Molecular Formula: C56H50N4O7
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.37
• IUPAC Name: methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione
• SMILES: CO.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(O)ccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(OCc3ccccc3)ccc12
• InChI: InChI=1S/C31H26N2O3.C24H20N2O3.CH4O/c34-27-15-28(35)30(25-17-33-13-5-9-20-8-4-10-23(25)31(20)33)29(27)24-16-32-26-14-21(11-12-22(24)26)36-18-19-6-2-1-3-7-19;27-14-6-7-15-17(11-25-19(15)9-14)22-20(28)10-21(29)23(22)18-12-26-8-2-4-13-3-1-5-16(18)24(13)26;1-2/h1-4,6-8,10-12,14,16-17,29-30,32H,5,9,13,15,18H2;1,3,5-7,9,11-12,22-23,25,27H,2,4,8,10H2;2H,1H3/t29-,30-;22-,23-;/m11./s1
• InChIKey: JENOVNNQEVSLFL-XYCPVOEWSA-N
• XLogP: 9.85
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione?

The IUPAC name of methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione (CID 158893492) is methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione.

What is the SMILES notation for methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione?

The canonical SMILES for methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione is CO.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(O)ccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2cc(OCc3ccccc3)ccc12.

What is the InChIKey of methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione?

The InChIKey is JENOVNNQEVSLFL-XYCPVOEWSA-N. The full InChI is InChI=1S/C31H26N2O3.C24H20N2O3.CH4O/c34-27-15-28(35)30(25-17-33-13-5-9-20-8-4-10-23(25)31(20)33)29(27)24-16-32-26-14-21(11-12-22(24)26)36-18-19-6-2-1-3-7-19;27-14-6-7-15-17(11-25-19(15)9-14)22-20(28)10-21(29)23(22)18-12-26-8-2-4-13-3-1-5-16(18)24(13)26;1-2/h1-4,6-8,10-12,14,16-17,29-30,32H,5,9,13,15,18H2;1,3,5-7,9,11-12,22-23,25,27H,2,4,8,10H2;2H,1H3/t29-,30-;22-,23-;/m11./s1.

What are the key properties of methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione?

methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione has a molecular weight of 891.04 g/mol, XLogP of 9.85, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-hydroxy-1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(6-phenylmethoxy-1H-indol-3-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 158893492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).