7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol

C25H29N3O2 — CID 146539373

IUPAC7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
SMILESO=Nc1c(Cc2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C25H29N3O2/c29-25-19(14-17-6-2-10-28-12-4-8-21(25)24(17)28)15-18-13-16-5-1-9-27-11-3-7-20(23(16)27)22(18)26-30/h13-14,29H,1-12,15H2
InChIKeyHGJLNEBPZYBOPZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.78
Rot. Bonds3

About 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol

7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol (PubChem CID 146539373) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol.

Molecular Properties

Compound Name7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
PubChem CID146539373
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
SMILESO=Nc1c(Cc2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2
InChIInChI=1S/C25H29N3O2/c29-25-19(14-17-6-2-10-28-12-4-8-21(25)24(17)28)15-18-13-16-5-1-9-27-11-3-7-20(23(16)27)22(18)26-30/h13-14,29H,1-12,15H2
InChIKeyHGJLNEBPZYBOPZ-UHFFFAOYSA-N
XLogP4.78
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol with MolForge

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Related Compounds

2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
CID 84792249
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
1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
CID 169026628
1,3-bis[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]thiourea
CID 137119435
ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
CID 170872566
7-(furan-2-ylmethyliminomethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 136714950
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
CID 136717930
N-[(E)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 135822119
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442
4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde
CID 21053811

Frequently Asked Questions

What is the IUPAC name of 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The IUPAC name of 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol (CID 146539373) is 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol.
What is the SMILES notation for 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The canonical SMILES for 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol is O=Nc1c(Cc2cc3c4c(c2O)CCCN4CCC3)cc2c3c1CCCN3CCC2.
What is the InChIKey of 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
The InChIKey is HGJLNEBPZYBOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-25-19(14-17-6-2-10-28-12-4-8-21(25)24(17)28)15-18-13-16-5-1-9-27-11-3-7-20(23(16)27)22(18)26-30/h13-14,29H,1-12,15H2.
What are the key properties of 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol?
7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol has a molecular weight of 403.53 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol is sourced from PubChem (CID 146539373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).