3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide

C23H26N5O3+ — CID 9231942

IUPAC3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1nn(C)c(=O)c2ccccc12)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C23H25N5O3/c1-16(21(17-8-4-3-5-9-17)28-12-14-31-15-13-28)24-25-22(29)20-18-10-6-7-11-19(18)23(30)27(2)26-20/h3-11,21H,12-15H2,1-2H3,(H,25,29)/p+1/b24-16-/t21-/m0/s1
InChIKeyYROZZAMUWDNZIV-MVUTXWCHSA-O
MW420.49 g/mol
LogP0.70
Rot. Bonds5

About 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide

3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide (PubChem CID 9231942) has the molecular formula C23H26N5O3+ and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
PubChem CID9231942
Molecular FormulaC23H26N5O3+
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1nn(C)c(=O)c2ccccc12)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C23H25N5O3/c1-16(21(17-8-4-3-5-9-17)28-12-14-31-15-13-28)24-25-22(29)20-18-10-6-7-11-19(18)23(30)27(2)26-20/h3-11,21H,12-15H2,1-2H3,(H,25,29)/p+1/b24-16-/t21-/m0/s1
InChIKeyYROZZAMUWDNZIV-MVUTXWCHSA-O
XLogP0.70
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231951
2-hydroxy-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9212466
3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide
CID 9149237
2-fluoro-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9214884
N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyridine-3-carboxamide
CID 9211513
3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9214506
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
3-methyl-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 7966351
3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9463295
N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-2-thiophen-2-ylacetamide
CID 9295932
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
6-methyl-3-[(2Z)-2-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135722580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide (CID 9231942) is 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide is C/C(=N/NC(=O)c1nn(C)c(=O)c2ccccc12)[C@@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The InChIKey is YROZZAMUWDNZIV-MVUTXWCHSA-O. The full InChI is InChI=1S/C23H25N5O3/c1-16(21(17-8-4-3-5-9-17)28-12-14-31-15-13-28)24-25-22(29)20-18-10-6-7-11-19(18)23(30)27(2)26-20/h3-11,21H,12-15H2,1-2H3,(H,25,29)/p+1/b24-16-/t21-/m0/s1.
What are the key properties of 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9231942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).