N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide

C25H25N3O2 — CID 25372072

IUPACN-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
SMILESC=CCOc1ccccc1CN1CCc2ccc(NC(=O)c3ccncc3)cc2C1
InChIInChI=1S/C25H25N3O2/c1-2-15-30-24-6-4-3-5-21(24)17-28-14-11-19-7-8-23(16-22(19)18-28)27-25(29)20-9-12-26-13-10-20/h2-10,12-13,16H,1,11,14-15,17-18H2,(H,27,29)
InChIKeyGLXGDEGRFZVJKM-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.46
Rot. Bonds7

About N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide

N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide (PubChem CID 25372072) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
PubChem CID25372072
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC NameN-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
SMILESC=CCOc1ccccc1CN1CCc2ccc(NC(=O)c3ccncc3)cc2C1
InChIInChI=1S/C25H25N3O2/c1-2-15-30-24-6-4-3-5-21(24)17-28-14-11-19-7-8-23(16-22(19)18-28)27-25(29)20-9-12-26-13-10-20/h2-10,12-13,16H,1,11,14-15,17-18H2,(H,27,29)
InChIKeyGLXGDEGRFZVJKM-UHFFFAOYSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 26396591
N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 28697515
N-[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
CID 42558013
N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 42198262
N-[2-(2,3-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 56716133
N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 154796043
2-methyl-7-[(2-prop-2-enoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674541
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-prop-2-enoxybenzamide
CID 39628262
N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056114
N-[2-[(2-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
CID 42362175
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide (CID 25372072) is N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide is C=CCOc1ccccc1CN1CCc2ccc(NC(=O)c3ccncc3)cc2C1.
What is the InChIKey of N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The InChIKey is GLXGDEGRFZVJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-2-15-30-24-6-4-3-5-21(24)17-28-14-11-19-7-8-23(16-22(19)18-28)27-25(29)20-9-12-26-13-10-20/h2-10,12-13,16H,1,11,14-15,17-18H2,(H,27,29).
What are the key properties of N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide is sourced from PubChem (CID 25372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).