N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C25H30N4O5S — CID 4815796

IUPACN-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C25H30N4O5S/c1-17(2)16-29-25(31)20-10-6-5-9-19(20)23(27-29)24(30)26-21-15-18(11-12-22(21)34-3)35(32,33)28-13-7-4-8-14-28/h5-6,9-12,15,17H,4,7-8,13-14,16H2,1-3H3,(H,26,30)
InChIKeyPSKFQFSVMJIOIG-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.49
Rot. Bonds7

About N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4815796) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID4815796
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C25H30N4O5S/c1-17(2)16-29-25(31)20-10-6-5-9-19(20)23(27-29)24(30)26-21-15-18(11-12-22(21)34-3)35(32,33)28-13-7-4-8-14-28/h5-6,9-12,15,17H,4,7-8,13-14,16H2,1-3H3,(H,26,30)
InChIKeyPSKFQFSVMJIOIG-UHFFFAOYSA-N
XLogP3.49
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 4815796) is N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is PSKFQFSVMJIOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17(2)16-29-25(31)20-10-6-5-9-19(20)23(27-29)24(30)26-21-15-18(11-12-22(21)34-3)35(32,33)28-13-7-4-8-14-28/h5-6,9-12,15,17H,4,7-8,13-14,16H2,1-3H3,(H,26,30).
What are the key properties of N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4815796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).