(3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine

C14H16N2 — CID 90321779

IUPAC(3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine
SMILESC#C[C@H]1C=N[C@@H]([C@@H]2C=C[C@H](C#C)CN2)CC1
InChIInChI=1S/C14H16N2/c1-3-11-5-7-13(15-9-11)14-8-6-12(4-2)10-16-14/h1-2,5,7,10-15H,6,8-9H2/t11-,12+,13-,14+/m0/s1
InChIKeyFNWHOGOUZZKTGS-RFQIPJPRSA-N
MW212.30 g/mol
LogP1.25
Rot. Bonds1

About (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine

(3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 90321779) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name(3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine
PubChem CID90321779
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name(3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine
SMILESC#C[C@H]1C=N[C@@H]([C@@H]2C=C[C@H](C#C)CN2)CC1
InChIInChI=1S/C14H16N2/c1-3-11-5-7-13(15-9-11)14-8-6-12(4-2)10-16-14/h1-2,5,7,10-15H,6,8-9H2/t11-,12+,13-,14+/m0/s1
InChIKeyFNWHOGOUZZKTGS-RFQIPJPRSA-N
XLogP1.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine (CID 90321779) is (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine is C#C[C@H]1C=N[C@@H]([C@@H]2C=C[C@H](C#C)CN2)CC1.
What is the InChIKey of (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is FNWHOGOUZZKTGS-RFQIPJPRSA-N. The full InChI is InChI=1S/C14H16N2/c1-3-11-5-7-13(15-9-11)14-8-6-12(4-2)10-16-14/h1-2,5,7,10-15H,6,8-9H2/t11-,12+,13-,14+/m0/s1.
What are the key properties of (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine?
(3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 212.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-ethynyl-6-[(2R,5S)-5-ethynyl-2,3,4,5-tetrahydropyridin-2-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 90321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).