N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide

C17H20N4O2 — CID 9176903

IUPACN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC[C@H]1CCC[C@H](C)C1=NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H20N4O2/c1-10-6-5-7-11(2)14(10)18-21-17(23)15-12-8-3-4-9-13(12)16(22)20-19-15/h3-4,8-11H,5-7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11-/m0/s1
InChIKeyIOMIIIXQWVIIOL-QWRGUYRKSA-N
MW312.37 g/mol
LogP2.46
Rot. Bonds2

About N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide

N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176903) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176903
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC[C@H]1CCC[C@H](C)C1=NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H20N4O2/c1-10-6-5-7-11(2)14(10)18-21-17(23)15-12-8-3-4-9-13(12)16(22)20-19-15/h3-4,8-11H,5-7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11-/m0/s1
InChIKeyIOMIIIXQWVIIOL-QWRGUYRKSA-N
XLogP2.46
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
CID 9177041
N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177063
N-[(1S,2R)-2-methylcyclopentyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95386223
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
4-oxo-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]-3H-phthalazine-1-carboxamide
CID 3928959
N-cyclopentyloxy-4-oxo-3H-phthalazine-1-carboxamide
CID 83202693
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024086
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N-[2-(1-cyclobutyl-5-methylimidazol-2-yl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 91911669
N-[(E)-(1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166219668
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-(2-amino-1-cyclohexylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119591824

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176903) is N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide is C[C@H]1CCC[C@H](C)C1=NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is IOMIIIXQWVIIOL-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-6-5-7-11(2)14(10)18-21-17(23)15-12-8-3-4-9-13(12)16(22)20-19-15/h3-4,8-11H,5-7H2,1-2H3,(H,20,22)(H,21,23)/t10-,11-/m0/s1.
What are the key properties of N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6S)-2,6-dimethylcyclohexylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).