(5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane

C17H22N2 — CID 88534605

IUPAC(5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESC#Cc1ccc(N2C3CC[C@@H]2CC(C(C)C)C3)nc1
InChIInChI=1S/C17H22N2/c1-4-13-5-8-17(18-11-13)19-15-6-7-16(19)10-14(9-15)12(2)3/h1,5,8,11-12,14-16H,6-7,9-10H2,2-3H3/t14?,15-,16?/m1/s1
InChIKeyBQBGUPISDRAOAQ-HWOWSKLDSA-N
MW254.38 g/mol
LogP3.47
Rot. Bonds2

About (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane

(5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane (PubChem CID 88534605) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
PubChem CID88534605
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESC#Cc1ccc(N2C3CC[C@@H]2CC(C(C)C)C3)nc1
InChIInChI=1S/C17H22N2/c1-4-13-5-8-17(18-11-13)19-15-6-7-16(19)10-14(9-15)12(2)3/h1,5,8,11-12,14-16H,6-7,9-10H2,2-3H3/t14?,15-,16?/m1/s1
InChIKeyBQBGUPISDRAOAQ-HWOWSKLDSA-N
XLogP3.47
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.47
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 (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane (CID 88534605) is (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane is C#Cc1ccc(N2C3CC[C@@H]2CC(C(C)C)C3)nc1.
What is the InChIKey of (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The InChIKey is BQBGUPISDRAOAQ-HWOWSKLDSA-N. The full InChI is InChI=1S/C17H22N2/c1-4-13-5-8-17(18-11-13)19-15-6-7-16(19)10-14(9-15)12(2)3/h1,5,8,11-12,14-16H,6-7,9-10H2,2-3H3/t14?,15-,16?/m1/s1.
What are the key properties of (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
(5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane has a molecular weight of 254.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-(5-ethynyl-2-pyridinyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 88534605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).