N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide

C21H26N4O2 — CID 9462821

IUPACN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C2/CC[C@@H]3CCCC[C@H]3C2)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O2/c1-2-25-21(27)18-10-6-5-9-17(18)19(24-25)20(26)23-22-16-12-11-14-7-3-4-8-15(14)13-16/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,23,26)/b22-16-/t14-,15-/m0/s1
InChIKeyDHVSPNYWMTUGFB-GWLKJSLOSA-N
MW366.47 g/mol
LogP3.49
Rot. Bonds3

About N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 9462821) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID9462821
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C2/CC[C@@H]3CCCC[C@H]3C2)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O2/c1-2-25-21(27)18-10-6-5-9-17(18)19(24-25)20(26)23-22-16-12-11-14-7-3-4-8-15(14)13-16/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,23,26)/b22-16-/t14-,15-/m0/s1
InChIKeyDHVSPNYWMTUGFB-GWLKJSLOSA-N
XLogP3.49
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.49
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'}

Analyze N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide with MolForge

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Related Compounds

N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
ethyl 4-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]piperidine-1-carboxylate
CID 9462986
3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide
CID 135836981
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 25444498
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2-ethylphthalazin-1-one
CID 94637107
3-methyl-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9463217
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465123
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide
CID 9235678
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 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) is N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C2/CC[C@@H]3CCCC[C@H]3C2)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is DHVSPNYWMTUGFB-GWLKJSLOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-25-21(27)18-10-6-5-9-17(18)19(24-25)20(26)23-22-16-12-11-14-7-3-4-8-15(14)13-16/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,23,26)/b22-16-/t14-,15-/m0/s1.
What are the key properties of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9462821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).