3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide

C22H25N4O3+ — CID 9149237

IUPAC3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O3/c1-25-22(28)18-10-6-5-9-17(18)20(24-25)21(27)23-19(16-7-3-2-4-8-16)15-26-11-13-29-14-12-26/h2-10,19H,11-15H2,1H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyANJOVOSVMOQGBI-LJQANCHMSA-O
MW393.47 g/mol
LogP0.32
Rot. Bonds5

About 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide

3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9149237) has the molecular formula C22H25N4O3+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide
PubChem CID9149237
Molecular FormulaC22H25N4O3+
Molecular Weight393.47 g/mol
Exact Mass393.19
IUPAC Name3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H24N4O3/c1-25-22(28)18-10-6-5-9-17(18)20(24-25)21(27)23-19(16-7-3-2-4-8-16)15-26-11-13-29-14-12-26/h2-10,19H,11-15H2,1H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyANJOVOSVMOQGBI-LJQANCHMSA-O
XLogP0.32
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-4-oxophthalazin-1-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9149901
3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231942
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
4-methoxy-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148385
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4807578
3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231951
3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55672960
3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
CID 18777449

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide (CID 9149237) is 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is ANJOVOSVMOQGBI-LJQANCHMSA-O. The full InChI is InChI=1S/C22H24N4O3/c1-25-22(28)18-10-6-5-9-17(18)20(24-25)21(27)23-19(16-7-3-2-4-8-16)15-26-11-13-29-14-12-26/h2-10,19H,11-15H2,1H3,(H,23,27)/p+1/t19-/m1/s1.
What are the key properties of 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9149237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).