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

C25H42N6O5S — CID 140835572

IUPAC6-[(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
SMILESCC1CC(CN2N=C(C(=O)NCC3CCN(C)CC3)C3CCC(S(=O)(=O)NC4(C)CC4)CC3C2=O)ON1
InChIInChI=1S/C25H42N6O5S/c1-16-12-18(36-28-16)15-31-24(33)21-13-19(37(34,35)29-25(2)8-9-25)4-5-20(21)22(27-31)23(32)26-14-17-6-10-30(3)11-7-17/h16-21,28-29H,4-15H2,1-3H3,(H,26,32)
InChIKeyUCEDPUUHAOSGQF-UHFFFAOYSA-N
MW538.72 g/mol
LogP0.58
Rot. Bonds8

About 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

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 (PubChem CID 140835572) has the molecular formula C25H42N6O5S and a molecular weight of 538.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID140835572
Molecular FormulaC25H42N6O5S
Molecular Weight538.72 g/mol
Exact Mass538.29
IUPAC Name6-[(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
SMILESCC1CC(CN2N=C(C(=O)NCC3CCN(C)CC3)C3CCC(S(=O)(=O)NC4(C)CC4)CC3C2=O)ON1
InChIInChI=1S/C25H42N6O5S/c1-16-12-18(36-28-16)15-31-24(33)21-13-19(37(34,35)29-25(2)8-9-25)4-5-20(21)22(27-31)23(32)26-14-17-6-10-30(3)11-7-17/h16-21,28-29H,4-15H2,1-3H3,(H,26,32)
InChIKeyUCEDPUUHAOSGQF-UHFFFAOYSA-N
XLogP0.58
TPSA132.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(CN2N=C(C(=O)NCC3CCN(C)CC3)C3CCC(S(=O)(=O)NC4(C)CC4)CC3C2=O)ON1.
What is the InChIKey of 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?
The InChIKey is UCEDPUUHAOSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O5S/c1-16-12-18(36-28-16)15-31-24(33)21-13-19(37(34,35)29-25(2)8-9-25)4-5-20(21)22(27-31)23(32)26-14-17-6-10-30(3)11-7-17/h16-21,28-29H,4-15H2,1-3H3,(H,26,32).
What are the key properties of 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?
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 has a molecular weight of 538.72 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140835572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).