3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine

C21H22N2 — CID 10614333

IUPAC3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H22N2/c1-4-10-20(11-5-1)21-12-16-23(17-13-21)15-6-2-3-8-19-9-7-14-22-18-19/h1,4-5,7,9-12,14,18H,2,6,13,15-17H2
InChIKeyHJIACVVLQLKTJY-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.00
Rot. Bonds4

About 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine

3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine (PubChem CID 10614333) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine.

Molecular Properties

Compound Name3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine
PubChem CID10614333
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H22N2/c1-4-10-20(11-5-1)21-12-16-23(17-13-21)15-6-2-3-8-19-9-7-14-22-18-19/h1,4-5,7,9-12,14,18H,2,6,13,15-17H2
InChIKeyHJIACVVLQLKTJY-UHFFFAOYSA-N
XLogP4.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
The IUPAC name of 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine (CID 10614333) is 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine.
What is the SMILES notation for 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
The canonical SMILES for 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine is C(#Cc1cccnc1)CCCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
The InChIKey is HJIACVVLQLKTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-4-10-20(11-5-1)21-12-16-23(17-13-21)15-6-2-3-8-19-9-7-14-22-18-19/h1,4-5,7,9-12,14,18H,2,6,13,15-17H2.
What are the key properties of 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine has a molecular weight of 302.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine is sourced from PubChem (CID 10614333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).