4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline

C24H22N2 — CID 10830863

IUPAC4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline
SMILESC(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H22N2/c1-2-8-20(9-3-1)21-13-16-26(17-14-21)15-7-6-11-23-19-25-18-22-10-4-5-12-24(22)23/h1-5,8-10,12-13,18-19H,7,14-17H2
InChIKeyCPBVYXALZPNTBE-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.77
Rot. Bonds3

About 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline

4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline (PubChem CID 10830863) has the molecular formula C24H22N2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline.

Molecular Properties

Compound Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline
PubChem CID10830863
Molecular FormulaC24H22N2
Molecular Weight338.45 g/mol
Exact Mass338.18
IUPAC Name4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline
SMILESC(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H22N2/c1-2-8-20(9-3-1)21-13-16-26(17-14-21)15-7-6-11-23-19-25-18-22-10-4-5-12-24(22)23/h1-5,8-10,12-13,18-19H,7,14-17H2
InChIKeyCPBVYXALZPNTBE-UHFFFAOYSA-N
XLogP4.77
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.77
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 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline?
The IUPAC name of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline (CID 10830863) is 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline.
What is the SMILES notation for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline?
The canonical SMILES for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline is C(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline?
The InChIKey is CPBVYXALZPNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2/c1-2-8-20(9-3-1)21-13-16-26(17-14-21)15-7-6-11-23-19-25-18-22-10-4-5-12-24(22)23/h1-5,8-10,12-13,18-19H,7,14-17H2.
What are the key properties of 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline?
4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline has a molecular weight of 338.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]isoquinoline is sourced from PubChem (CID 10830863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).