[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C23H26N6O — CID 166620351

IUPAC[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3ccccc3)N1C2
InChIInChI=1S/C23H26N6O/c30-22(21-25-23-24-10-5-11-29(23)26-21)27-13-16-12-18(15-27)20-9-4-8-19(28(20)14-16)17-6-2-1-3-7-17/h1-3,5-7,10-11,16,18-20H,4,8-9,12-15H2/t16-,18+,19+,20-/m0/s1
InChIKeyYALBPDVBSRDZKT-NBYUQASBSA-N
MW402.50 g/mol
LogP2.81
Rot. Bonds2

About [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 166620351) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID166620351
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3ccccc3)N1C2
InChIInChI=1S/C23H26N6O/c30-22(21-25-23-24-10-5-11-29(23)26-21)27-13-16-12-18(15-27)20-9-4-8-19(28(20)14-16)17-6-2-1-3-7-17/h1-3,5-7,10-11,16,18-20H,4,8-9,12-15H2/t16-,18+,19+,20-/m0/s1
InChIKeyYALBPDVBSRDZKT-NBYUQASBSA-N
XLogP2.81
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 166620351) is [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](c3ccccc3)N1C2.
What is the InChIKey of [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is YALBPDVBSRDZKT-NBYUQASBSA-N. The full InChI is InChI=1S/C23H26N6O/c30-22(21-25-23-24-10-5-11-29(23)26-21)27-13-16-12-18(15-27)20-9-4-8-19(28(20)14-16)17-6-2-1-3-7-17/h1-3,5-7,10-11,16,18-20H,4,8-9,12-15H2/t16-,18+,19+,20-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 402.50 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-6-phenyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 166620351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).