3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide

C28H33N3O2 — CID 11362759

IUPAC3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCC1CN(Cc1ccc(N(C)C)c3ccccc13)C2
InChIInChI=1S/C28H33N3O2/c1-30(2)26-14-11-20(24-9-4-5-10-25(24)26)16-31-17-22-12-13-23(18-31)28(22,33-3)21-8-6-7-19(15-21)27(29)32/h4-11,14-15,22-23H,12-13,16-18H2,1-3H3,(H2,29,32)
InChIKeyFCQVELOKRBLHKY-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.39
Rot. Bonds6

About 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide

3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide (PubChem CID 11362759) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide.

Molecular Properties

Compound Name3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide
PubChem CID11362759
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCC1CN(Cc1ccc(N(C)C)c3ccccc13)C2
InChIInChI=1S/C28H33N3O2/c1-30(2)26-14-11-20(24-9-4-5-10-25(24)26)16-31-17-22-12-13-23(18-31)28(22,33-3)21-8-6-7-19(15-21)27(29)32/h4-11,14-15,22-23H,12-13,16-18H2,1-3H3,(H2,29,32)
InChIKeyFCQVELOKRBLHKY-UHFFFAOYSA-N
XLogP4.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
The IUPAC name of 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide (CID 11362759) is 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide.
What is the SMILES notation for 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
The canonical SMILES for 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCC1CN(Cc1ccc(N(C)C)c3ccccc13)C2.
What is the InChIKey of 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
The InChIKey is FCQVELOKRBLHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-30(2)26-14-11-20(24-9-4-5-10-25(24)26)16-31-17-22-12-13-23(18-31)28(22,33-3)21-8-6-7-19(15-21)27(29)32/h4-11,14-15,22-23H,12-13,16-18H2,1-3H3,(H2,29,32).
What are the key properties of 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide has a molecular weight of 443.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide is sourced from PubChem (CID 11362759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).