2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide

C24H21N3O2S — CID 142859654

IUPAC2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide
SMILESCSc1ccc(Cn2ccc3ccc(C(=O)NCc4cccnc4)cc3c2=O)cc1
InChIInChI=1S/C24H21N3O2S/c1-30-21-8-4-17(5-9-21)16-27-12-10-19-6-7-20(13-22(19)24(27)29)23(28)26-15-18-3-2-11-25-14-18/h2-14H,15-16H2,1H3,(H,26,28)
InChIKeyNQAOOAWYJQCETF-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.10
Rot. Bonds6

About 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide

2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide (PubChem CID 142859654) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide
PubChem CID142859654
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide
SMILESCSc1ccc(Cn2ccc3ccc(C(=O)NCc4cccnc4)cc3c2=O)cc1
InChIInChI=1S/C24H21N3O2S/c1-30-21-8-4-17(5-9-21)16-27-12-10-19-6-7-20(13-22(19)24(27)29)23(28)26-15-18-3-2-11-25-14-18/h2-14H,15-16H2,1H3,(H,26,28)
InChIKeyNQAOOAWYJQCETF-UHFFFAOYSA-N
XLogP4.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854151
4-[(2-methylimidazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921887
1-methyl-N-(pyridin-3-ylmethyl)indazole-6-carboxamide
CID 110475596
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
3-[(4-chlorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)quinoline-6-carboxamide
CID 91533882
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643
7-fluoro-1-oxo-2-propyl-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 172904800
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
3-[(4-ethylphenyl)sulfanylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390934
1,3,3-trimethyl-2-oxo-N-(pyridin-3-ylmethyl)indole-5-carboxamide
CID 110764380
4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide (CID 142859654) is 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide is CSc1ccc(Cn2ccc3ccc(C(=O)NCc4cccnc4)cc3c2=O)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide?
The InChIKey is NQAOOAWYJQCETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-30-21-8-4-17(5-9-21)16-27-12-10-19-6-7-20(13-22(19)24(27)29)23(28)26-15-18-3-2-11-25-14-18/h2-14H,15-16H2,1H3,(H,26,28).
What are the key properties of 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide?
2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methyl]-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 142859654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).