3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one

C25H27N3O2 — CID 135519574

IUPAC3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESCCCC(=NNc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C25H27N3O2/c1-4-9-20(23-21(29)14-25(2,3)15-22(23)30)27-28-24-18-12-6-5-10-16(18)17-11-7-8-13-19(17)26-24/h5-8,10-13,29H,4,9,14-15H2,1-3H3,(H,26,28)
InChIKeyYFRIGLAXGINPOY-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.16
Rot. Bonds5

About 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135519574) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID135519574
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESCCCC(=NNc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C25H27N3O2/c1-4-9-20(23-21(29)14-25(2,3)15-22(23)30)27-28-24-18-12-6-5-10-16(18)17-11-7-8-13-19(17)26-24/h5-8,10-13,29H,4,9,14-15H2,1-3H3,(H,26,28)
InChIKeyYFRIGLAXGINPOY-UHFFFAOYSA-N
XLogP6.16
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
9-(ethylamino)-3,3-dimethyl-2,4-dihydroacridin-1-one;hydrochloride
CID 44668985
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate
CID 134094126
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191
3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540170

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one (CID 135519574) is 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one is CCCC(=NNc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is YFRIGLAXGINPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-9-20(23-21(29)14-25(2,3)15-22(23)30)27-28-24-18-12-6-5-10-16(18)17-11-7-8-13-19(17)26-24/h5-8,10-13,29H,4,9,14-15H2,1-3H3,(H,26,28).
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135519574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).