3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione

C23H19N3O4 — CID 76524977

IUPAC3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)C(O)CC3)C1c1c[nH]c2cc(O)ccc12
InChIInChI=1S/C23H19N3O4/c27-11-4-5-12-15(9-24-17(12)8-11)19-20(23(30)25-22(19)29)16-10-26-7-6-18(28)14-3-1-2-13(16)21(14)26/h1-5,8-10,18-20,24,27-28H,6-7H2,(H,25,29,30)
InChIKeyCPWKSZZCQHOBDX-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.79
Rot. Bonds2

About 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione

3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 76524977) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID76524977
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)C(O)CC3)C1c1c[nH]c2cc(O)ccc12
InChIInChI=1S/C23H19N3O4/c27-11-4-5-12-15(9-24-17(12)8-11)19-20(23(30)25-22(19)29)16-10-26-7-6-18(28)14-3-1-2-13(16)21(14)26/h1-5,8-10,18-20,24,27-28H,6-7H2,(H,25,29,30)
InChIKeyCPWKSZZCQHOBDX-UHFFFAOYSA-N
XLogP2.79
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione (CID 76524977) is 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)C(O)CC3)C1c1c[nH]c2cc(O)ccc12.
What is the InChIKey of 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is CPWKSZZCQHOBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-11-4-5-12-15(9-24-17(12)8-11)19-20(23(30)25-22(19)29)16-10-26-7-6-18(28)14-3-1-2-13(16)21(14)26/h1-5,8-10,18-20,24,27-28H,6-7H2,(H,25,29,30).
What are the key properties of 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 401.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(6-hydroxy-1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 76524977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).