4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide

C22H23N3O5S — CID 121398327

IUPAC4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide
SMILESCc1cc(Cn2cc(C(=O)C3CC3)c3ccc(S(=O)(=O)NC4(C)CC4)cc3c2=O)on1
InChIInChI=1S/C22H23N3O5S/c1-13-9-15(30-23-13)11-25-12-19(20(26)14-3-4-14)17-6-5-16(10-18(17)21(25)27)31(28,29)24-22(2)7-8-22/h5-6,9-10,12,14,24H,3-4,7-8,11H2,1-2H3
InChIKeyIDFPLLUXTURGIG-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.77
Rot. Bonds7

About 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide

4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide (PubChem CID 121398327) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide
PubChem CID121398327
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide
SMILESCc1cc(Cn2cc(C(=O)C3CC3)c3ccc(S(=O)(=O)NC4(C)CC4)cc3c2=O)on1
InChIInChI=1S/C22H23N3O5S/c1-13-9-15(30-23-13)11-25-12-19(20(26)14-3-4-14)17-6-5-16(10-18(17)21(25)27)31(28,29)24-22(2)7-8-22/h5-6,9-10,12,14,24H,3-4,7-8,11H2,1-2H3
InChIKeyIDFPLLUXTURGIG-UHFFFAOYSA-N
XLogP2.77
TPSA111.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(cyclopropanecarbonyl)-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
CID 134169668
1-ethoxy-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
CID 121398122
1-benzyl-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxophthalazine-6-sulfonamide
CID 121398619
1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxo-1-[(4-oxocyclohexyl)methyl]quinazoline-6-sulfonamide
CID 121398694
1-(azetidin-3-ylmethyl)-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398425
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398242
[5-[[1-[(2,5-dimethylpyrazol-3-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamic acid
CID 121398902
4-chloro-7-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]isoquinolin-1-one
CID 134169665
tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398754
tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398555
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398909

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide?
The IUPAC name of 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide (CID 121398327) is 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide?
The canonical SMILES for 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide is Cc1cc(Cn2cc(C(=O)C3CC3)c3ccc(S(=O)(=O)NC4(C)CC4)cc3c2=O)on1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide?
The InChIKey is IDFPLLUXTURGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-13-9-15(30-23-13)11-25-12-19(20(26)14-3-4-14)17-6-5-16(10-18(17)21(25)27)31(28,29)24-22(2)7-8-22/h5-6,9-10,12,14,24H,3-4,7-8,11H2,1-2H3.
What are the key properties of 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide?
4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide has a molecular weight of 441.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxoisoquinoline-7-sulfonamide is sourced from PubChem (CID 121398327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).