(E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine

C24H36N2O — CID 56970227

IUPAC(E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine
SMILESCC(C)c1ccc2c(c1)CCC1[C@@](C)(/C=N/O[C@@H]3CCNC3)CCC[C@]21C
InChIInChI=1S/C24H36N2O/c1-17(2)18-6-8-21-19(14-18)7-9-22-23(3,11-5-12-24(21,22)4)16-26-27-20-10-13-25-15-20/h6,8,14,16-17,20,22,25H,5,7,9-13,15H2,1-4H3/b26-16+/t20-,22?,23-,24-/m1/s1
InChIKeyRKJMHTLGZCTGAR-BENAXESVSA-N
MW368.57 g/mol
LogP5.18
Rot. Bonds4

About (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine

(E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine (PubChem CID 56970227) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine
PubChem CID56970227
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name(E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine
SMILESCC(C)c1ccc2c(c1)CCC1[C@@](C)(/C=N/O[C@@H]3CCNC3)CCC[C@]21C
InChIInChI=1S/C24H36N2O/c1-17(2)18-6-8-21-19(14-18)7-9-22-23(3,11-5-12-24(21,22)4)16-26-27-20-10-13-25-15-20/h6,8,14,16-17,20,22,25H,5,7,9-13,15H2,1-4H3/b26-16+/t20-,22?,23-,24-/m1/s1
InChIKeyRKJMHTLGZCTGAR-BENAXESVSA-N
XLogP5.18
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine?
The IUPAC name of (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine (CID 56970227) is (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine.
What is the SMILES notation for (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine?
The canonical SMILES for (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine is CC(C)c1ccc2c(c1)CCC1[C@@](C)(/C=N/O[C@@H]3CCNC3)CCC[C@]21C.
What is the InChIKey of (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine?
The InChIKey is RKJMHTLGZCTGAR-BENAXESVSA-N. The full InChI is InChI=1S/C24H36N2O/c1-17(2)18-6-8-21-19(14-18)7-9-22-23(3,11-5-12-24(21,22)4)16-26-27-20-10-13-25-15-20/h6,8,14,16-17,20,22,25H,5,7,9-13,15H2,1-4H3/b26-16+/t20-,22?,23-,24-/m1/s1.
What are the key properties of (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine?
(E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine has a molecular weight of 368.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[(3R)-pyrrolidin-3-yl]oxymethanimine is sourced from PubChem (CID 56970227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).