methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C21H30N2O2 — CID 138377186

IUPACmethyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=NN)CC12
InChIInChI=1S/C21H30N2O2/c1-13(2)14-7-8-16-15(11-14)17(23-22)12-18-20(16,3)9-6-10-21(18,4)19(24)25-5/h7-8,11,13,18H,6,9-10,12,22H2,1-5H3/t18?,20-,21-/m1/s1
InChIKeyAUYBWDBALUDWFN-VTVVEXCCSA-N
MW342.48 g/mol
LogP4.11
Rot. Bonds2

About methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 138377186) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID138377186
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Namemethyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=NN)CC12
InChIInChI=1S/C21H30N2O2/c1-13(2)14-7-8-16-15(11-14)17(23-22)12-18-20(16,3)9-6-10-21(18,4)19(24)25-5/h7-8,11,13,18H,6,9-10,12,22H2,1-5H3/t18?,20-,21-/m1/s1
InChIKeyAUYBWDBALUDWFN-VTVVEXCCSA-N
XLogP4.11
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl Dehydroabietate
CID 14697
Methyl abieta-8,11,13-trien-18-oate
CID 247581
(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229869
methyl (1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11023457
methyl (4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 44268184
(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52943924
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945141
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945167
(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52946388
(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52949969
(1R,4aS,10aR)-6-(N-hydroxy-C-phenylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134134688
(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134135826

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 138377186) is methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=NN)CC12.
What is the InChIKey of methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is AUYBWDBALUDWFN-VTVVEXCCSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-13(2)14-7-8-16-15(11-14)17(23-22)12-18-20(16,3)9-6-10-21(18,4)19(24)25-5/h7-8,11,13,18H,6,9-10,12,22H2,1-5H3/t18?,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS)-9-hydrazinylidene-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 138377186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).