4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide

C18H28BrN3O4S — CID 140835687

IUPAC4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide
SMILESCC1CC(CN2C=C(Br)C3CCC(S(=O)(=O)NC4(C)CC4)CC3C2=O)ON1
InChIInChI=1S/C18H28BrN3O4S/c1-11-7-12(26-20-11)9-22-10-16(19)14-4-3-13(8-15(14)17(22)23)27(24,25)21-18(2)5-6-18/h10-15,20-21H,3-9H2,1-2H3
InChIKeyBGLYHFIMWOIQPG-UHFFFAOYSA-N
MW462.41 g/mol
LogP2.00
Rot. Bonds5

About 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide

4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide (PubChem CID 140835687) has the molecular formula C18H28BrN3O4S and a molecular weight of 462.41 g/mol. Its IUPAC name is 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide
PubChem CID140835687
Molecular FormulaC18H28BrN3O4S
Molecular Weight462.41 g/mol
Exact Mass461.10
IUPAC Name4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide
SMILESCC1CC(CN2C=C(Br)C3CCC(S(=O)(=O)NC4(C)CC4)CC3C2=O)ON1
InChIInChI=1S/C18H28BrN3O4S/c1-11-7-12(26-20-11)9-22-10-16(19)14-4-3-13(8-15(14)17(22)23)27(24,25)21-18(2)5-6-18/h10-15,20-21H,3-9H2,1-2H3
InChIKeyBGLYHFIMWOIQPG-UHFFFAOYSA-N
XLogP2.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide with MolForge

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Related Compounds

N,N-dimethyl-6-[(1-methylcyclopropyl)sulfamoyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-4-oxo-4a,5,6,7,8,8a-hexahydrophthalazine-1-carboxamide
CID 140835935
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-[(5-oxopyrrolidin-2-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836056
6-[(1-methylcyclopropyl)sulfamoyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4a,5,6,7,8,8a-hexahydrophthalazine-1-carboxamide
CID 140835572
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835933
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835513
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
3-[(2,5-dimethylpyrazolidin-3-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835785
N-[1-(fluoromethyl)cyclopropyl]-3-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835735
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835579
1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835990
3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836041
1-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(4-propan-2-ylthiadiazolidin-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide?
The IUPAC name of 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide (CID 140835687) is 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide is CC1CC(CN2C=C(Br)C3CCC(S(=O)(=O)NC4(C)CC4)CC3C2=O)ON1.
What is the InChIKey of 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide?
The InChIKey is BGLYHFIMWOIQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O4S/c1-11-7-12(26-20-11)9-22-10-16(19)14-4-3-13(8-15(14)17(22)23)27(24,25)21-18(2)5-6-18/h10-15,20-21H,3-9H2,1-2H3.
What are the key properties of 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide?
4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide has a molecular weight of 462.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylcyclopropyl)-2-[(3-methyl-1,2-oxazolidin-5-yl)methyl]-1-oxo-4a,5,6,7,8,8a-hexahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 140835687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).