2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline

C15H15N3 — CID 91162237

IUPAC2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline
SMILESC(#C[C@H]1CCCNC1)c1ncc2ccccc2n1
InChIInChI=1S/C15H15N3/c1-2-6-14-13(5-1)11-17-15(18-14)8-7-12-4-3-9-16-10-12/h1-2,5-6,11-12,16H,3-4,9-10H2/t12-/m1/s1
InChIKeyRKEOOHIXBWRTKO-GFCCVEGCSA-N
MW237.31 g/mol
LogP1.98
Rot. Bonds

About 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline

2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline (PubChem CID 91162237) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline.

Molecular Properties

Compound Name2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline
PubChem CID91162237
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline
SMILESC(#C[C@H]1CCCNC1)c1ncc2ccccc2n1
InChIInChI=1S/C15H15N3/c1-2-6-14-13(5-1)11-17-15(18-14)8-7-12-4-3-9-16-10-12/h1-2,5-6,11-12,16H,3-4,9-10H2/t12-/m1/s1
InChIKeyRKEOOHIXBWRTKO-GFCCVEGCSA-N
XLogP1.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline?
The IUPAC name of 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline (CID 91162237) is 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline.
What is the SMILES notation for 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline?
The canonical SMILES for 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline is C(#C[C@H]1CCCNC1)c1ncc2ccccc2n1.
What is the InChIKey of 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline?
The InChIKey is RKEOOHIXBWRTKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15N3/c1-2-6-14-13(5-1)11-17-15(18-14)8-7-12-4-3-9-16-10-12/h1-2,5-6,11-12,16H,3-4,9-10H2/t12-/m1/s1.
What are the key properties of 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline?
2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline has a molecular weight of 237.31 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-piperidin-3-yl]ethynyl]quinazoline is sourced from PubChem (CID 91162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).