N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C27H25N5O5 — CID 129449543

IUPACN-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c(OC)c1
InChIInChI=1S/C27H25N5O5/c1-16(19-14-13-18(36-2)15-22(19)37-3)29-32-27(35)24(28-25(33)17-9-5-4-6-10-17)23-20-11-7-8-12-21(20)26(34)31-30-23/h4-15,24H,1-3H3,(H,28,33)(H,31,34)(H,32,35)/t24-/m0/s1
InChIKeyIWEFKFOZCPEQFN-DEOSSOPVSA-N
MW499.53 g/mol
LogP2.95
Rot. Bonds8

About N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 129449543) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID129449543
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC NameN-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c(OC)c1
InChIInChI=1S/C27H25N5O5/c1-16(19-14-13-18(36-2)15-22(19)37-3)29-32-27(35)24(28-25(33)17-9-5-4-6-10-17)23-20-11-7-8-12-21(20)26(34)31-30-23/h4-15,24H,1-3H3,(H,28,33)(H,31,34)(H,32,35)/t24-/m0/s1
InChIKeyIWEFKFOZCPEQFN-DEOSSOPVSA-N
XLogP2.95
TPSA134.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
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

N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 15947663
N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 129449464
N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2833448
N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide
CID 87771313
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
N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 98457637
N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135899585
N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
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N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 3510583
N-[1-(2,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 78596498
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135650836
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6867420

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 129449543) is N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is COc1ccc(C(C)=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)c(OC)c1.
What is the InChIKey of N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is IWEFKFOZCPEQFN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-16(19-14-13-18(36-2)15-22(19)37-3)29-32-27(35)24(28-25(33)17-9-5-4-6-10-17)23-20-11-7-8-12-21(20)26(34)31-30-23/h4-15,24H,1-3H3,(H,28,33)(H,31,34)(H,32,35)/t24-/m0/s1.
What are the key properties of N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 499.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 129449543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).