7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol

C35H36N6O4 — CID 162221447

IUPAC7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol
SMILESCOC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21.OC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21
InChIInChI=1S/C18H19N3O2.C17H17N3O2/c1-22-18-12-5-6-14-16(12)11(7-8-19-14)13-10-21(20-17(13)18)15-4-2-3-9-23-15;21-17-11-4-5-13-15(11)10(6-7-18-13)12-9-20(19-16(12)17)14-3-1-2-8-22-14/h5,7-8,10,15,18H,2-4,6,9H2,1H3;4,6-7,9,14,17,21H,1-3,5,8H2
InChIKeyZUEHYBUTQGVUFF-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.92
Rot. Bonds3

About 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol

7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol (PubChem CID 162221447) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol.

Molecular Properties

Compound Name7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol
PubChem CID162221447
Molecular FormulaC35H36N6O4
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC Name7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol
SMILESCOC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21.OC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21
InChIInChI=1S/C18H19N3O2.C17H17N3O2/c1-22-18-12-5-6-14-16(12)11(7-8-19-14)13-10-21(20-17(13)18)15-4-2-3-9-23-15;21-17-11-4-5-13-15(11)10(6-7-18-13)12-9-20(19-16(12)17)14-3-1-2-8-22-14/h5,7-8,10,15,18H,2-4,6,9H2,1H3;4,6-7,9,14,17,21H,1-3,5,8H2
InChIKeyZUEHYBUTQGVUFF-UHFFFAOYSA-N
XLogP5.92
TPSA109.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol with MolForge

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Related Compounds

4-[3-ethenyl-1-(oxan-2-yl)pyrazol-4-yl]-7H-cyclopenta[b]pyridine;ethyl 4-(7H-cyclopenta[b]pyridin-4-yl)-1-(oxan-2-yl)pyrazole-3-carboxylate;4-[3-ethyl-1-(oxan-2-yl)pyrazol-4-yl]-7H-cyclopenta[b]pyridine;7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol
CID 158415583
8-(1-methyl-4,5-dihydroindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;bis(8-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol)
CID 161689690
4-(Oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol
CID 158415584
7-Methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene
CID 158415586
7-Methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaene
CID 161817242

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol?
The IUPAC name of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol (CID 162221447) is 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol.
What is the SMILES notation for 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol?
The canonical SMILES for 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol is COC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21.OC1C2=CCc3nccc(c32)-c2cn(C3CCCCO3)nc21.
What is the InChIKey of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol?
The InChIKey is ZUEHYBUTQGVUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C17H17N3O2/c1-22-18-12-5-6-14-16(12)11(7-8-19-14)13-10-21(20-17(13)18)15-4-2-3-9-23-15;21-17-11-4-5-13-15(11)10(6-7-18-13)12-9-20(19-16(12)17)14-3-1-2-8-22-14/h5,7-8,10,15,18H,2-4,6,9H2,1H3;4,6-7,9,14,17,21H,1-3,5,8H2.
What are the key properties of 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol?
7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol has a molecular weight of 604.71 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-7-ol is sourced from PubChem (CID 162221447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).