2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide

C21H23N3O — CID 84574526

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1ccnc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23N3O/c1-3-12-23(13-4-2)21(25)18-9-11-22-20(15-18)24-14-10-17-7-5-6-8-19(17)16-24/h3-9,11,15H,1-2,10,12-14,16H2
InChIKeyFIHRPDPIDBNSBJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.46
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide (PubChem CID 84574526) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
PubChem CID84574526
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
SMILESC=CCN(CC=C)C(=O)c1ccnc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23N3O/c1-3-12-23(13-4-2)21(25)18-9-11-22-20(15-18)24-14-10-17-7-5-6-8-19(17)16-24/h3-9,11,15H,1-2,10,12-14,16H2
InChIKeyFIHRPDPIDBNSBJ-UHFFFAOYSA-N
XLogP3.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide (CID 84574526) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide is C=CCN(CC=C)C(=O)c1ccnc(N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
The InChIKey is FIHRPDPIDBNSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-12-23(13-4-2)21(25)18-9-11-22-20(15-18)24-14-10-17-7-5-6-8-19(17)16-24/h3-9,11,15H,1-2,10,12-14,16H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide is sourced from PubChem (CID 84574526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).