N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide

C22H30N4O2 — CID 9465123

IUPACN-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C2/C[C@H](C)CC[C@H]2C(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H30N4O2/c1-5-12-26-22(28)18-9-7-6-8-17(18)20(25-26)21(27)24-23-19-13-15(4)10-11-16(19)14(2)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,24,27)/b23-19-/t15-,16+/m1/s1
InChIKeyIYSPMCMHGHRIKH-UMSQGIPESA-N
MW382.51 g/mol
LogP3.98
Rot. Bonds5

About N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide

N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 9465123) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID9465123
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C2/C[C@H](C)CC[C@H]2C(C)C)c2ccccc2c1=O
InChIInChI=1S/C22H30N4O2/c1-5-12-26-22(28)18-9-7-6-8-17(18)20(25-26)21(27)24-23-19-13-15(4)10-11-16(19)14(2)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,24,27)/b23-19-/t15-,16+/m1/s1
InChIKeyIYSPMCMHGHRIKH-UMSQGIPESA-N
XLogP3.98
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465130
2-chloro-N-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]benzamide
CID 9016316
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46539232
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462821
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
4-chloro-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]benzamide
CID 9060236
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 135836981

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide (CID 9465123) is N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N/N=C2/C[C@H](C)CC[C@H]2C(C)C)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is IYSPMCMHGHRIKH-UMSQGIPESA-N. The full InChI is InChI=1S/C22H30N4O2/c1-5-12-26-22(28)18-9-7-6-8-17(18)20(25-26)21(27)24-23-19-13-15(4)10-11-16(19)14(2)3/h6-9,14-16H,5,10-13H2,1-4H3,(H,24,27)/b23-19-/t15-,16+/m1/s1.
What are the key properties of N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 9465123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).