4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol

C21H20N6O2 — CID 166547504

IUPAC4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc2c(N(C)c3cccc(C#CC(C)(C)O)c3)nc3nncn3c2n1
InChIInChI=1S/C21H20N6O2/c1-21(2,28)11-10-14-6-5-7-15(12-14)26(3)18-16-8-9-17(29-4)23-19(16)27-13-22-25-20(27)24-18/h5-9,12-13,28H,1-4H3
InChIKeyZLEFAGMJEMHYPO-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.57
Rot. Bonds3

About 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 166547504) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID166547504
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc2c(N(C)c3cccc(C#CC(C)(C)O)c3)nc3nncn3c2n1
InChIInChI=1S/C21H20N6O2/c1-21(2,28)11-10-14-6-5-7-15(12-14)26(3)18-16-8-9-17(29-4)23-19(16)27-13-22-25-20(27)24-18/h5-9,12-13,28H,1-4H3
InChIKeyZLEFAGMJEMHYPO-UHFFFAOYSA-N
XLogP2.57
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol (CID 166547504) is 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol is COc1ccc2c(N(C)c3cccc(C#CC(C)(C)O)c3)nc3nncn3c2n1.
What is the InChIKey of 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ZLEFAGMJEMHYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-21(2,28)11-10-14-6-5-7-15(12-14)26(3)18-16-8-9-17(29-4)23-19(16)27-13-22-25-20(27)24-18/h5-9,12-13,28H,1-4H3.
What are the key properties of 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 388.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(12-methoxy-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-8-yl)-methylamino]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166547504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).