N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C23H27N3O3 — CID 9262899

IUPACN-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C23H27N3O3/c1-14(2)13-26-23(28)18-9-7-6-8-17(18)21(25-26)22(27)24-16(4)19-12-15(3)10-11-20(19)29-5/h6-12,14,16H,13H2,1-5H3,(H,24,27)/t16-/m1/s1
InChIKeyJHTUVQRCILSHJD-MRXNPFEDSA-N
MW393.49 g/mol
LogP3.86
Rot. Bonds6

About N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 9262899) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID9262899
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C23H27N3O3/c1-14(2)13-26-23(28)18-9-7-6-8-17(18)21(25-26)22(27)24-16(4)19-12-15(3)10-11-20(19)29-5/h6-12,14,16H,13H2,1-5H3,(H,24,27)/t16-/m1/s1
InChIKeyJHTUVQRCILSHJD-MRXNPFEDSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 18269661
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9477309
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134054462
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1H-indazole-3-carboxamide
CID 17462645
1-benzyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 51212377
N'-[2-(3,5-dimethylphenoxy)acetyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 9470547
N-(2-amino-5-methoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119421583
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate
CID 9404569
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51212481
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 9262899) is N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is COc1ccc(C)cc1[C@@H](C)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is JHTUVQRCILSHJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14(2)13-26-23(28)18-9-7-6-8-17(18)21(25-26)22(27)24-16(4)19-12-15(3)10-11-20(19)29-5/h6-12,14,16H,13H2,1-5H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9262899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).