7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol

C27H31N3O — CID 155033278

IUPAC7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(/C=N/c4ccc(N)c5ccccc45)cc1c32
InChIInChI=1S/C27H31N3O/c1-26(2)11-13-30-14-12-27(3,4)23-24(30)20(26)15-17(25(23)31)16-29-22-10-9-21(28)18-7-5-6-8-19(18)22/h5-10,15-16,31H,11-14,28H2,1-4H3/b29-16+
InChIKeyGQTJOMSUOADVMI-MUFRIFMGSA-N
MW413.57 g/mol
LogP6.05
Rot. Bonds2

About 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol

7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol (PubChem CID 155033278) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol.

Molecular Properties

Compound Name7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
PubChem CID155033278
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(/C=N/c4ccc(N)c5ccccc45)cc1c32
InChIInChI=1S/C27H31N3O/c1-26(2)11-13-30-14-12-27(3,4)23-24(30)20(26)15-17(25(23)31)16-29-22-10-9-21(28)18-7-5-6-8-19(18)22/h5-10,15-16,31H,11-14,28H2,1-4H3/b29-16+
InChIKeyGQTJOMSUOADVMI-MUFRIFMGSA-N
XLogP6.05
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-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-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
The IUPAC name of 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol (CID 155033278) is 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol.
What is the SMILES notation for 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
The canonical SMILES for 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol is CC1(C)CCN2CCC(C)(C)c3c(O)c(/C=N/c4ccc(N)c5ccccc45)cc1c32.
What is the InChIKey of 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
The InChIKey is GQTJOMSUOADVMI-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H31N3O/c1-26(2)11-13-30-14-12-27(3,4)23-24(30)20(26)15-17(25(23)31)16-29-22-10-9-21(28)18-7-5-6-8-19(18)22/h5-10,15-16,31H,11-14,28H2,1-4H3/b29-16+.
What are the key properties of 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol?
7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol has a molecular weight of 413.57 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol is sourced from PubChem (CID 155033278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).