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

C23H25N5O3 — CID 9231951

IUPAC3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1nn(C)c(=O)c2ccccc12)[C@H](c1ccccc1)N1CCOCC1
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)/b24-16-/t21-/m1/s1
InChIKeyYROZZAMUWDNZIV-SSHUPFPWSA-N
MW419.49 g/mol
LogP2.11
Rot. Bonds5

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

3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide (PubChem CID 9231951) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
PubChem CID9231951
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1nn(C)c(=O)c2ccccc12)[C@H](c1ccccc1)N1CCOCC1
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)/b24-16-/t21-/m1/s1
InChIKeyYROZZAMUWDNZIV-SSHUPFPWSA-N
XLogP2.11
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9231942
2-bromo-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9194746
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4807578
4-methoxy-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9231603
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
3-methyl-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxophthalazine-1-carboxamide
CID 9149237
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55814512
2-(3-methylphenoxy)-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9217138
N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide (CID 9231951) is 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(Z)-[(1S)-1-morpholin-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)N1CCOCC1.
What is the InChIKey of 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The InChIKey is YROZZAMUWDNZIV-SSHUPFPWSA-N. 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)/b24-16-/t21-/m1/s1.
What are the key properties of 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-[(1S)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9231951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).