[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone

C18H25N3O2 — CID 110143074

IUPAC[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone
SMILESCN1[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C18H25N3O2/c1-18-9-14-11-21(17(23)12-5-7-19-8-6-12)10-13(16(18)22)3-4-15(18)20(14)2/h5-8,13-16,22H,3-4,9-11H2,1-2H3/t13-,14-,15-,16+,18-/m0/s1
InChIKeyBFLFKRLWHZXEKL-FDPKGLCPSA-N
MW315.42 g/mol
LogP1.39
Rot. Bonds1

About [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone

[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone (PubChem CID 110143074) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone
PubChem CID110143074
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone
SMILESCN1[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C18H25N3O2/c1-18-9-14-11-21(17(23)12-5-7-19-8-6-12)10-13(16(18)22)3-4-15(18)20(14)2/h5-8,13-16,22H,3-4,9-11H2,1-2H3/t13-,14-,15-,16+,18-/m0/s1
InChIKeyBFLFKRLWHZXEKL-FDPKGLCPSA-N
XLogP1.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone (CID 110143074) is [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone is CN1[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O.
What is the InChIKey of [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone?
The InChIKey is BFLFKRLWHZXEKL-FDPKGLCPSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18-9-14-11-21(17(23)12-5-7-19-8-6-12)10-13(16(18)22)3-4-15(18)20(14)2/h5-8,13-16,22H,3-4,9-11H2,1-2H3/t13-,14-,15-,16+,18-/m0/s1.
What are the key properties of [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone?
[(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone has a molecular weight of 315.42 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,10S,11R)-11-hydroxy-1,12-dimethyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110143074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).