(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile

C17H18N2 — CID 158454095

IUPAC(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
SMILESCC#Cc1cncc(C2(C#N)C[C@@H]3CC[C@@H](C3)C2)c1
InChIInChI=1S/C17H18N2/c1-2-3-15-7-16(11-19-10-15)17(12-18)8-13-4-5-14(6-13)9-17/h7,10-11,13-14H,4-6,8-9H2,1H3/t13-,14+,17?
InChIKeyWIKZMISSZBVAPH-VMZNBEPHSA-N
MW250.34 g/mol
LogP3.42
Rot. Bonds1

About (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile

(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 158454095) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
PubChem CID158454095
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
SMILESCC#Cc1cncc(C2(C#N)C[C@@H]3CC[C@@H](C3)C2)c1
InChIInChI=1S/C17H18N2/c1-2-3-15-7-16(11-19-10-15)17(12-18)8-13-4-5-14(6-13)9-17/h7,10-11,13-14H,4-6,8-9H2,1H3/t13-,14+,17?
InChIKeyWIKZMISSZBVAPH-VMZNBEPHSA-N
XLogP3.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile (CID 158454095) is (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile is CC#Cc1cncc(C2(C#N)C[C@@H]3CC[C@@H](C3)C2)c1.
What is the InChIKey of (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is WIKZMISSZBVAPH-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H18N2/c1-2-3-15-7-16(11-19-10-15)17(12-18)8-13-4-5-14(6-13)9-17/h7,10-11,13-14H,4-6,8-9H2,1H3/t13-,14+,17?.
What are the key properties of (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 158454095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).