imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane

C24H24N4OS — CID 175297790

IUPACimino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CN(C)CC5)cc23)cc1
InChIInChI=1S/C24H24N4OS/c1-28-10-9-16-3-4-18(11-20(16)15-28)19-12-22-23(14-27-24(22)26-13-19)17-5-7-21(8-6-17)30(2,25)29/h3-8,11-14,25H,9-10,15H2,1-2H3,(H,26,27)
InChIKeyUVUUHZJMPLHYAK-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.92
Rot. Bonds3

About imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane

imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane (PubChem CID 175297790) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane
PubChem CID175297790
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Nameimino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CN(C)CC5)cc23)cc1
InChIInChI=1S/C24H24N4OS/c1-28-10-9-16-3-4-18(11-20(16)15-28)19-12-22-23(14-27-24(22)26-13-19)17-5-7-21(8-6-17)30(2,25)29/h3-8,11-14,25H,9-10,15H2,1-2H3,(H,26,27)
InChIKeyUVUUHZJMPLHYAK-UHFFFAOYSA-N
XLogP4.92
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 175297834
[4-[1-benzylsulfonyl-5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 175297780
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
N,N-dimethyl-6-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 164577833
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778026
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 91110177
2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
CID 146274463

Frequently Asked Questions

What is the IUPAC name of imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane (CID 175297790) is imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CN(C)CC5)cc23)cc1.
What is the InChIKey of imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane?
The InChIKey is UVUUHZJMPLHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-28-10-9-16-3-4-18(11-20(16)15-28)19-12-22-23(14-27-24(22)26-13-19)17-5-7-21(8-6-17)30(2,25)29/h3-8,11-14,25H,9-10,15H2,1-2H3,(H,26,27).
What are the key properties of imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane?
imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane has a molecular weight of 416.55 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 175297790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).