N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide

C27H25N5O3 — CID 6867420

IUPACN-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESCC(C)c1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H25N5O3/c1-17(2)19-14-12-18(13-15-19)16-28-31-27(35)24(29-25(33)20-8-4-3-5-9-20)23-21-10-6-7-11-22(21)26(34)32-30-23/h3-17,24H,1-2H3,(H,29,33)(H,31,35)(H,32,34)/b28-16+/t24-/m1/s1
InChIKeyUWBVOHNXIVFUQB-SWOYFSSUSA-N
MW467.53 g/mol
LogP3.67
Rot. Bonds7

About N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide

N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide (PubChem CID 6867420) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide
PubChem CID6867420
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESCC(C)c1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H25N5O3/c1-17(2)19-14-12-18(13-15-19)16-28-31-27(35)24(29-25(33)20-8-4-3-5-9-20)23-21-10-6-7-11-22(21)26(34)32-30-23/h3-17,24H,1-2H3,(H,29,33)(H,31,35)(H,32,34)/b28-16+/t24-/m1/s1
InChIKeyUWBVOHNXIVFUQB-SWOYFSSUSA-N
XLogP3.67
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2833448
N-[2-[2-[(4-cyanophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 3265304
N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 92957493
N-[2-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 4223197
N-[2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2831899
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide
CID 97046203
N-[(1S)-2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 136906234
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135650836
N-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135650876
N-[(1S)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 92847195
N-[1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3468743
N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]benzamide
CID 27543395

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide (CID 6867420) is N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide is CC(C)c1ccc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is UWBVOHNXIVFUQB-SWOYFSSUSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-17(2)19-14-12-18(13-15-19)16-28-31-27(35)24(29-25(33)20-8-4-3-5-9-20)23-21-10-6-7-11-22(21)26(34)32-30-23/h3-17,24H,1-2H3,(H,29,33)(H,31,35)(H,32,34)/b28-16+/t24-/m1/s1.
What are the key properties of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide?
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 467.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 6867420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).