N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide

C19H24N4O2 — CID 9177014

IUPACN-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)=CCC[C@@H](C)C/C=N\NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H24N4O2/c1-13(2)7-6-8-14(3)11-12-20-22-19(25)17-15-9-4-5-10-16(15)18(24)23-21-17/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H,22,25)(H,23,24)/b20-12-/t14-/m1/s1
InChIKeyPLCMPOYKIWJGGU-FAPYRAKZSA-N
MW340.43 g/mol
LogP3.41
Rot. Bonds7

About N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177014) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177014
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)=CCC[C@@H](C)C/C=N\NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H24N4O2/c1-13(2)7-6-8-14(3)11-12-20-22-19(25)17-15-9-4-5-10-16(15)18(24)23-21-17/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H,22,25)(H,23,24)/b20-12-/t14-/m1/s1
InChIKeyPLCMPOYKIWJGGU-FAPYRAKZSA-N
XLogP3.41
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465130
4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
CID 9070857
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177023
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9177014) is N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide is CC(C)=CCC[C@@H](C)C/C=N\NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is PLCMPOYKIWJGGU-FAPYRAKZSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13(2)7-6-8-14(3)11-12-20-22-19(25)17-15-9-4-5-10-16(15)18(24)23-21-17/h4-5,7,9-10,12,14H,6,8,11H2,1-3H3,(H,22,25)(H,23,24)/b20-12-/t14-/m1/s1.
What are the key properties of N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).