1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one

C19H27N3O — CID 157155640

IUPAC1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one
SMILESN#CC1C2CC3CC1CN(C3)C2.O=C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C10H14N2.C9H13NO/c11-3-10-8-1-7-2-9(10)6-12(4-7)5-8;11-9-7-1-6-2-8(9)5-10(3-6)4-7/h7-10H,1-2,4-6H2;6-8H,1-5H2
InChIKeyALTSDSLBCYYRDR-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.62
Rot. Bonds

About 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one

1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one (PubChem CID 157155640) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one.

Molecular Properties

Compound Name1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one
PubChem CID157155640
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one
SMILESN#CC1C2CC3CC1CN(C3)C2.O=C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C10H14N2.C9H13NO/c11-3-10-8-1-7-2-9(10)6-12(4-7)5-8;11-9-7-1-6-2-8(9)5-10(3-6)4-7/h7-10H,1-2,4-6H2;6-8H,1-5H2
InChIKeyALTSDSLBCYYRDR-UHFFFAOYSA-N
XLogP1.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one?
The IUPAC name of 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one (CID 157155640) is 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one.
What is the SMILES notation for 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one?
The canonical SMILES for 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one is N#CC1C2CC3CC1CN(C3)C2.O=C1C2CC3CC1CN(C3)C2.
What is the InChIKey of 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one?
The InChIKey is ALTSDSLBCYYRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2.C9H13NO/c11-3-10-8-1-7-2-9(10)6-12(4-7)5-8;11-9-7-1-6-2-8(9)5-10(3-6)4-7/h7-10H,1-2,4-6H2;6-8H,1-5H2.
What are the key properties of 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one?
1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one has a molecular weight of 313.45 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one is sourced from PubChem (CID 157155640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).