2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one

C30H33N5O3S — CID 176707661

IUPAC2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
SMILESCc1cc([C@@H](C)Nc2ccccc2S(C)=O)c2cc(N3CCN(C(=O)c4cccnc4)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C30H33N5O3S/c1-20-16-23(21(2)32-26-9-5-6-10-27(26)39(4)38)24-18-28(33(3)30(37)25(24)17-20)34-12-14-35(15-13-34)29(36)22-8-7-11-31-19-22/h5-11,16-19,21,32H,12-15H2,1-4H3/t21-,39?/m1/s1
InChIKeyQHEZMUZCTJDKRU-KIQDXCFYSA-N
MW543.69 g/mol
LogP4.11
Rot. Bonds6

About 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one

2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one (PubChem CID 176707661) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
PubChem CID176707661
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
SMILESCc1cc([C@@H](C)Nc2ccccc2S(C)=O)c2cc(N3CCN(C(=O)c4cccnc4)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C30H33N5O3S/c1-20-16-23(21(2)32-26-9-5-6-10-27(26)39(4)38)24-18-28(33(3)30(37)25(24)17-20)34-12-14-35(15-13-34)29(36)22-8-7-11-31-19-22/h5-11,16-19,21,32H,12-15H2,1-4H3/t21-,39?/m1/s1
InChIKeyQHEZMUZCTJDKRU-KIQDXCFYSA-N
XLogP4.11
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
CID 176707747
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
1,3-dimethyl-6-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53107470
2-[1-[2,7-dimethyl-3-(6-methyl-3-pyridinyl)-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276768
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
2-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[1-(pyridin-3-ylmethyl)azetidin-3-yl]quinazolin-8-yl]ethyl]amino]benzoic acid
CID 176865181
1,3,6-trimethyl-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 20932958
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one
CID 176708103
9-[1-[2-(4-acetylpiperazin-1-yl)anilino]ethyl]-3-ethyl-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
CID 169253850
3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one
CID 176707348
1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543785

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one?
The IUPAC name of 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one (CID 176707661) is 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one.
What is the SMILES notation for 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one?
The canonical SMILES for 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one is Cc1cc([C@@H](C)Nc2ccccc2S(C)=O)c2cc(N3CCN(C(=O)c4cccnc4)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one?
The InChIKey is QHEZMUZCTJDKRU-KIQDXCFYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20-16-23(21(2)32-26-9-5-6-10-27(26)39(4)38)24-18-28(33(3)30(37)25(24)17-20)34-12-14-35(15-13-34)29(36)22-8-7-11-31-19-22/h5-11,16-19,21,32H,12-15H2,1-4H3/t21-,39?/m1/s1.
What are the key properties of 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one?
2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one has a molecular weight of 543.69 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one is sourced from PubChem (CID 176707661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).