3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide

C32H29N5O2 — CID 164572244

IUPAC3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
SMILESCN1CCc2cc(NC(=O)c3cccc(Cn4ccc5cc(-c6ccnc(N)c6)ccc5c4=O)c3)ccc2C1
InChIInChI=1S/C32H29N5O2/c1-36-13-10-24-17-28(7-5-27(24)20-36)35-31(38)26-4-2-3-21(15-26)19-37-14-11-25-16-22(6-8-29(25)32(37)39)23-9-12-34-30(33)18-23/h2-9,11-12,14-18H,10,13,19-20H2,1H3,(H2,33,34)(H,35,38)
InChIKeyIQBRRARAXSMAGW-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.93
Rot. Bonds5

About 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide

3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide (PubChem CID 164572244) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
PubChem CID164572244
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
SMILESCN1CCc2cc(NC(=O)c3cccc(Cn4ccc5cc(-c6ccnc(N)c6)ccc5c4=O)c3)ccc2C1
InChIInChI=1S/C32H29N5O2/c1-36-13-10-24-17-28(7-5-27(24)20-36)35-31(38)26-4-2-3-21(15-26)19-37-14-11-25-16-22(6-8-29(25)32(37)39)23-9-12-34-30(33)18-23/h2-9,11-12,14-18H,10,13,19-20H2,1H3,(H2,33,34)(H,35,38)
InChIKeyIQBRRARAXSMAGW-UHFFFAOYSA-N
XLogP4.93
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 167403795
3-[[6-(2-methylpyrazol-3-yl)-1-oxoisoquinolin-2-yl]methyl]-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide
CID 164572141
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 167162428
3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164572597
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56601143
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
CID 142644342
3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190879
2-methyl-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135209368
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
CID 144656545

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
The IUPAC name of 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide (CID 164572244) is 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide.
What is the SMILES notation for 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
The canonical SMILES for 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide is CN1CCc2cc(NC(=O)c3cccc(Cn4ccc5cc(-c6ccnc(N)c6)ccc5c4=O)c3)ccc2C1.
What is the InChIKey of 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
The InChIKey is IQBRRARAXSMAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-36-13-10-24-17-28(7-5-27(24)20-36)35-31(38)26-4-2-3-21(15-26)19-37-14-11-25-16-22(6-8-29(25)32(37)39)23-9-12-34-30(33)18-23/h2-9,11-12,14-18H,10,13,19-20H2,1H3,(H2,33,34)(H,35,38).
What are the key properties of 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide has a molecular weight of 515.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-amino-4-pyridinyl)-1-oxoisoquinolin-2-yl]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide is sourced from PubChem (CID 164572244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).