4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide

C25H30N2O3 — CID 67344356

IUPAC4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C25H30N2O3/c1-24(2)21-15-18-19(7-6-8-20(18)28)25(24,3)13-14-27(21)23(30)17-11-9-16(10-12-17)22(29)26(4)5/h6-12,21,28H,13-15H2,1-5H3/t21-,25+/m1/s1
InChIKeyVHNRISVTCHTMIO-BWKNWUBXSA-N
MW406.53 g/mol
LogP3.85
Rot. Bonds2

About 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide

4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide (PubChem CID 67344356) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
PubChem CID67344356
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C25H30N2O3/c1-24(2)21-15-18-19(7-6-8-20(18)28)25(24,3)13-14-27(21)23(30)17-11-9-16(10-12-17)22(29)26(4)5/h6-12,21,28H,13-15H2,1-5H3/t21-,25+/m1/s1
InChIKeyVHNRISVTCHTMIO-BWKNWUBXSA-N
XLogP3.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide (CID 67344356) is 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)cc1.
What is the InChIKey of 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide?
The InChIKey is VHNRISVTCHTMIO-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-24(2)21-15-18-19(7-6-8-20(18)28)25(24,3)13-14-27(21)23(30)17-11-9-16(10-12-17)22(29)26(4)5/h6-12,21,28H,13-15H2,1-5H3/t21-,25+/m1/s1.
What are the key properties of 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide?
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide has a molecular weight of 406.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67344356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).