1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine

C25H30N2O3 — CID 140505091

IUPAC1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
SMILESCCON=C(C)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C25H30N2O3/c1-5-30-27-16(2)17-10-12-18(13-11-17)25-21-15-24(29-4)23(28-3)14-20(21)19-8-6-7-9-22(19)26-25/h10-15,19,22H,5-9H2,1-4H3/t19-,22-/m1/s1
InChIKeyLPCZTURZPMZHSN-DENIHFKCSA-N
MW406.53 g/mol
LogP5.34
Rot. Bonds6

About 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine

1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine (PubChem CID 140505091) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine.

Molecular Properties

Compound Name1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
PubChem CID140505091
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
SMILESCCON=C(C)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C25H30N2O3/c1-5-30-27-16(2)17-10-12-18(13-11-17)25-21-15-24(29-4)23(28-3)14-20(21)19-8-6-7-9-22(19)26-25/h10-15,19,22H,5-9H2,1-4H3/t19-,22-/m1/s1
InChIKeyLPCZTURZPMZHSN-DENIHFKCSA-N
XLogP5.34
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine?
The IUPAC name of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine (CID 140505091) is 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine.
What is the SMILES notation for 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine?
The canonical SMILES for 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine is CCON=C(C)c1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine?
The InChIKey is LPCZTURZPMZHSN-DENIHFKCSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-30-27-16(2)17-10-12-18(13-11-17)25-21-15-24(29-4)23(28-3)14-20(21)19-8-6-7-9-22(19)26-25/h10-15,19,22H,5-9H2,1-4H3/t19-,22-/m1/s1.
What are the key properties of 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine?
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine has a molecular weight of 406.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine is sourced from PubChem (CID 140505091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).