5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid

C22H32N4O5S — CID 87217734

IUPAC5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
SMILESCN(C)CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.CS(=O)(=O)O
InChIInChI=1S/C21H28N4O2.CH4O3S/c1-25(2)13-6-5-12-19(26)22-16-9-7-8-15(14-16)20-17-10-3-4-11-18(17)21(27)24-23-20;1-5(2,3)4/h7-9,14H,3-6,10-13H2,1-2H3,(H,22,26)(H,24,27);1H3,(H,2,3,4)
InChIKeyUOBZOKSNVMIGBH-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.49
Rot. Bonds7

About 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid

5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid (PubChem CID 87217734) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid.

Molecular Properties

Compound Name5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
PubChem CID87217734
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid
SMILESCN(C)CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.CS(=O)(=O)O
InChIInChI=1S/C21H28N4O2.CH4O3S/c1-25(2)13-6-5-12-19(26)22-16-9-7-8-15(14-16)20-17-10-3-4-11-18(17)21(27)24-23-20;1-5(2,3)4/h7-9,14H,3-6,10-13H2,1-2H3,(H,22,26)(H,24,27);1H3,(H,2,3,4)
InChIKeyUOBZOKSNVMIGBH-UHFFFAOYSA-N
XLogP2.49
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
CID 87217859
4-hydroxy-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]butanamide
CID 10193372
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
CID 87217834
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10214778
3-morpholin-4-yl-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]propanamide
CID 66965535
2-(2-chloroethoxy)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 66965532
2-(cyclobutylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 10236998
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid
CID 87217845
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid?
The IUPAC name of 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid (CID 87217734) is 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid.
What is the SMILES notation for 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid?
The canonical SMILES for 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid is CN(C)CCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCC3)c1.CS(=O)(=O)O.
What is the InChIKey of 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid?
The InChIKey is UOBZOKSNVMIGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.CH4O3S/c1-25(2)13-6-5-12-19(26)22-16-9-7-8-15(14-16)20-17-10-3-4-11-18(17)21(27)24-23-20;1-5(2,3)4/h7-9,14H,3-6,10-13H2,1-2H3,(H,22,26)(H,24,27);1H3,(H,2,3,4).
What are the key properties of 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid?
5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid has a molecular weight of 464.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]pentanamide;methanesulfonic acid is sourced from PubChem (CID 87217734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).