[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C26H31N5O3 — CID 26343434

IUPAC[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc(-n3cnnn3)c2)c1
InChIInChI=1S/C26H31N5O3/c1-25(2)12-20-13-26(3,14-25)15-30(20)24(32)18-8-17(9-19(10-18)31-16-27-28-29-31)22-11-21(33-4)6-7-23(22)34-5/h6-11,16,20H,12-15H2,1-5H3/t20-,26-/m1/s1
InChIKeySDYTXTIWFZWLSZ-FQRUVTKNSA-N
MW461.57 g/mol
LogP4.39
Rot. Bonds5

About [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 26343434) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID26343434
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc(-n3cnnn3)c2)c1
InChIInChI=1S/C26H31N5O3/c1-25(2)12-20-13-26(3,14-25)15-30(20)24(32)18-8-17(9-19(10-18)31-16-27-28-29-31)22-11-21(33-4)6-7-23(22)34-5/h6-11,16,20H,12-15H2,1-5H3/t20-,26-/m1/s1
InChIKeySDYTXTIWFZWLSZ-FQRUVTKNSA-N
XLogP4.39
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 26343434) is [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1ccc(OC)c(-c2cc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc(-n3cnnn3)c2)c1.
What is the InChIKey of [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is SDYTXTIWFZWLSZ-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-25(2)12-20-13-26(3,14-25)15-30(20)24(32)18-8-17(9-19(10-18)31-16-27-28-29-31)22-11-21(33-4)6-7-23(22)34-5/h6-11,16,20H,12-15H2,1-5H3/t20-,26-/m1/s1.
What are the key properties of [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 461.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 26343434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).