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

C23H21N3O2S — CID 24816671

IUPACN-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCSc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1
InChIInChI=1S/C23H21N3O2S/c1-29-20-9-6-17(7-10-20)23(28)26-13-11-16-5-8-19(14-18(16)15-26)25-22(27)21-4-2-3-12-24-21/h2-10,12,14H,11,13,15H2,1H3,(H,25,27)
InChIKeyQALFLLBPZVVXJS-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.25
Rot. Bonds4

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

N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (PubChem CID 24816671) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
PubChem CID24816671
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCSc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1
InChIInChI=1S/C23H21N3O2S/c1-29-20-9-6-17(7-10-20)23(28)26-13-11-16-5-8-19(14-18(16)15-26)25-22(27)21-4-2-3-12-24-21/h2-10,12,14H,11,13,15H2,1H3,(H,25,27)
InChIKeyQALFLLBPZVVXJS-UHFFFAOYSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (CID 24816671) is N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is CSc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The InChIKey is QALFLLBPZVVXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-29-20-9-6-17(7-10-20)23(28)26-13-11-16-5-8-19(14-18(16)15-26)25-22(27)21-4-2-3-12-24-21/h2-10,12,14H,11,13,15H2,1H3,(H,25,27).
What are the key properties of N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24816671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).