3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide

C18H25N3O2 — CID 18777449

IUPAC3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H25N3O2/c1-12(2)8-7-9-13(3)19-17(22)16-14-10-5-6-11-15(14)18(23)21(4)20-16/h5-6,10-13H,7-9H2,1-4H3,(H,19,22)
InChIKeyPPRWWNRVAWVZEP-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.88
Rot. Bonds6

About 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide

3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide (PubChem CID 18777449) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
PubChem CID18777449
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H25N3O2/c1-12(2)8-7-9-13(3)19-17(22)16-14-10-5-6-11-15(14)18(23)21(4)20-16/h5-6,10-13H,7-9H2,1-4H3,(H,19,22)
InChIKeyPPRWWNRVAWVZEP-UHFFFAOYSA-N
XLogP2.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9141827
3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9463295
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
CID 7719211
2-methyl-N-(6-methylheptan-2-yl)-1-oxoisoquinoline-4-carboxamide
CID 52994369
N-(5-aminopentan-2-yl)-1-methylindazole-3-carboxamide
CID 103123150
3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
N-[(1R)-1-(furan-2-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9481891
methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate
CID 9277699
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7944572

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide (CID 18777449) is 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide is CC(C)CCCC(C)NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide?
The InChIKey is PPRWWNRVAWVZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12(2)8-7-9-13(3)19-17(22)16-14-10-5-6-11-15(14)18(23)21(4)20-16/h5-6,10-13H,7-9H2,1-4H3,(H,19,22).
What are the key properties of 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide?
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 18777449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).