N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide

C22H30N4O2 — CID 9465130

IUPACN-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C\C[C@@H](C)CCC=C(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H30N4O2/c1-5-15-26-22(28)19-12-7-6-11-18(19)20(25-26)21(27)24-23-14-13-17(4)10-8-9-16(2)3/h6-7,9,11-12,14,17H,5,8,10,13,15H2,1-4H3,(H,24,27)/b23-14-/t17-/m0/s1
InChIKeyJRGZJQIOBCVCJQ-PGECNJAHSA-N
MW382.51 g/mol
LogP4.29
Rot. Bonds9

About N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide

N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 9465130) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID9465130
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C\C[C@@H](C)CCC=C(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H30N4O2/c1-5-15-26-22(28)19-12-7-6-11-18(19)20(25-26)21(27)24-23-14-13-17(4)10-8-9-16(2)3/h6-7,9,11-12,14,17H,5,8,10,13,15H2,1-4H3,(H,24,27)/b23-14-/t17-/m0/s1
InChIKeyJRGZJQIOBCVCJQ-PGECNJAHSA-N
XLogP4.29
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[(3R)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177014
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465123
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811423
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135582496
4-amino-N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]benzamide
CID 9070857

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide (CID 9465130) is N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N/N=C\C[C@@H](C)CCC=C(C)C)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is JRGZJQIOBCVCJQ-PGECNJAHSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-5-15-26-22(28)19-12-7-6-11-18(19)20(25-26)21(27)24-23-14-13-17(4)10-8-9-16(2)3/h6-7,9,11-12,14,17H,5,8,10,13,15H2,1-4H3,(H,24,27)/b23-14-/t17-/m0/s1.
What are the key properties of N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 9465130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).