7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol

C29H36N4O3 — CID 136677874

IUPAC7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
SMILESOc1c(/C=N/CC(O)C/N=C/c2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C29H36N4O3/c34-23(17-30-15-21-13-19-5-1-9-32-11-3-7-24(26(19)32)28(21)35)18-31-16-22-14-20-6-2-10-33-12-4-8-25(27(20)33)29(22)36/h13-16,23,34-36H,1-12,17-18H2/b30-15+,31-16+
InChIKeyBAQIEFVHKFPMBO-KUGLDEIXSA-N
MW488.63 g/mol
LogP3.39
Rot. Bonds6

About 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol

7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol (PubChem CID 136677874) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol.

Molecular Properties

Compound Name7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
PubChem CID136677874
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
SMILESOc1c(/C=N/CC(O)C/N=C/c2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C29H36N4O3/c34-23(17-30-15-21-13-19-5-1-9-32-11-3-7-24(26(19)32)28(21)35)18-31-16-22-14-20-6-2-10-33-12-4-8-25(27(20)33)29(22)36/h13-16,23,34-36H,1-12,17-18H2/b30-15+,31-16+
InChIKeyBAQIEFVHKFPMBO-KUGLDEIXSA-N
XLogP3.39
TPSA91.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The IUPAC name of 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol (CID 136677874) is 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol.
What is the SMILES notation for 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The canonical SMILES for 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol is Oc1c(/C=N/CC(O)C/N=C/c2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2.
What is the InChIKey of 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The InChIKey is BAQIEFVHKFPMBO-KUGLDEIXSA-N. The full InChI is InChI=1S/C29H36N4O3/c34-23(17-30-15-21-13-19-5-1-9-32-11-3-7-24(26(19)32)28(21)35)18-31-16-22-14-20-6-2-10-33-12-4-8-25(27(20)33)29(22)36/h13-16,23,34-36H,1-12,17-18H2/b30-15+,31-16+.
What are the key properties of 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol has a molecular weight of 488.63 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol is sourced from PubChem (CID 136677874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).