(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile

C39H47N5 — CID 158843313

IUPAC(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
SMILESC#Cc1cncc(C2(C#N)C[C@@H]3CC[C@@H](C3)C2)c1.C#Cc1cncc(C2(C#N)C[C@H]3CC[C@@H](C2)N3C(C)C#C)c1.CC.CC
InChIInChI=1S/C19H19N3.C16H16N2.2C2H6/c1-4-14(3)22-17-6-7-18(22)10-19(9-17,13-20)16-8-15(5-2)11-21-12-16;1-2-12-6-15(10-18-9-12)16(11-17)7-13-3-4-14(5-13)8-16;2*1-2/h1-2,8,11-12,14,17-18H,6-7,9-10H2,3H3;1,6,9-10,13-14H,3-5,7-8H2;2*1-2H3/t14?,17-,18+,19?;13-,14+,16?;;
InChIKeyIYNCZJUWKGPCIR-GINPELEUSA-N
MW585.84 g/mol
LogP7.56
Rot. Bonds3

About (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile

(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 158843313) has the molecular formula C39H47N5 and a molecular weight of 585.84 g/mol. Its IUPAC name is (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
PubChem CID158843313
Molecular FormulaC39H47N5
Molecular Weight585.84 g/mol
Exact Mass585.38
IUPAC Name(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
SMILESC#Cc1cncc(C2(C#N)C[C@@H]3CC[C@@H](C3)C2)c1.C#Cc1cncc(C2(C#N)C[C@H]3CC[C@@H](C2)N3C(C)C#C)c1.CC.CC
InChIInChI=1S/C19H19N3.C16H16N2.2C2H6/c1-4-14(3)22-17-6-7-18(22)10-19(9-17,13-20)16-8-15(5-2)11-21-12-16;1-2-12-6-15(10-18-9-12)16(11-17)7-13-3-4-14(5-13)8-16;2*1-2/h1-2,8,11-12,14,17-18H,6-7,9-10H2,3H3;1,6,9-10,13-14H,3-5,7-8H2;2*1-2H3/t14?,17-,18+,19?;13-,14+,16?;;
InChIKeyIYNCZJUWKGPCIR-GINPELEUSA-N
XLogP7.56
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile (CID 158843313) is (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile is C#Cc1cncc(C2(C#N)C[C@@H]3CC[C@@H](C3)C2)c1.C#Cc1cncc(C2(C#N)C[C@H]3CC[C@@H](C2)N3C(C)C#C)c1.CC.CC.
What is the InChIKey of (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is IYNCZJUWKGPCIR-GINPELEUSA-N. The full InChI is InChI=1S/C19H19N3.C16H16N2.2C2H6/c1-4-14(3)22-17-6-7-18(22)10-19(9-17,13-20)16-8-15(5-2)11-21-12-16;1-2-12-6-15(10-18-9-12)16(11-17)7-13-3-4-14(5-13)8-16;2*1-2/h1-2,8,11-12,14,17-18H,6-7,9-10H2,3H3;1,6,9-10,13-14H,3-5,7-8H2;2*1-2H3/t14?,17-,18+,19?;13-,14+,16?;;.
What are the key properties of (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile?
(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 585.84 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 158843313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).