N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide

C20H21N3O2 — CID 166283715

IUPACN-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide
SMILESCOc1ccc2ccnc(C(C)NC(=O)c3cc(C)ncc3C)c2c1
InChIInChI=1S/C20H21N3O2/c1-12-11-22-13(2)9-17(12)20(24)23-14(3)19-18-10-16(25-4)6-5-15(18)7-8-21-19/h5-11,14H,1-4H3,(H,23,24)
InChIKeyMWADUHTVOOBAMK-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.75
Rot. Bonds4

About N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide

N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide (PubChem CID 166283715) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide
PubChem CID166283715
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide
SMILESCOc1ccc2ccnc(C(C)NC(=O)c3cc(C)ncc3C)c2c1
InChIInChI=1S/C20H21N3O2/c1-12-11-22-13(2)9-17(12)20(24)23-14(3)19-18-10-16(25-4)6-5-15(18)7-8-21-19/h5-11,14H,1-4H3,(H,23,24)
InChIKeyMWADUHTVOOBAMK-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide?
The IUPAC name of N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide (CID 166283715) is N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide?
The canonical SMILES for N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide is COc1ccc2ccnc(C(C)NC(=O)c3cc(C)ncc3C)c2c1.
What is the InChIKey of N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide?
The InChIKey is MWADUHTVOOBAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-11-22-13(2)9-17(12)20(24)23-14(3)19-18-10-16(25-4)6-5-15(18)7-8-21-19/h5-11,14H,1-4H3,(H,23,24).
What are the key properties of N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide?
N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methoxyisoquinolin-1-yl)ethyl]-2,5-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 166283715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).