9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C38H46N6O7 — CID 160631281

IUPAC9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCOc1cc2c(cc1OC)C(c1nccn1C)=NC1CCC(O)CC21.CCOc1cc2c(cc1OC)C=NC1CCC(O)C(c3cnno3)C21
InChIInChI=1S/C20H25N3O3.C18H21N3O4/c1-4-26-18-10-13-14-9-12(24)5-6-16(14)22-19(15(13)11-17(18)25-3)20-21-7-8-23(20)2;1-3-24-15-7-11-10(6-14(15)23-2)8-19-12-4-5-13(22)18(17(11)12)16-9-20-21-25-16/h7-8,10-12,14,16,24H,4-6,9H2,1-3H3;6-9,12-13,17-18,22H,3-5H2,1-2H3
InChIKeyRHYMKFDDDUKTJQ-UHFFFAOYSA-N
MW698.82 g/mol
LogP4.98
Rot. Bonds8

About 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 160631281) has the molecular formula C38H46N6O7 and a molecular weight of 698.82 g/mol. Its IUPAC name is 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID160631281
Molecular FormulaC38H46N6O7
Molecular Weight698.82 g/mol
Exact Mass698.34
IUPAC Name9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCOc1cc2c(cc1OC)C(c1nccn1C)=NC1CCC(O)CC21.CCOc1cc2c(cc1OC)C=NC1CCC(O)C(c3cnno3)C21
InChIInChI=1S/C20H25N3O3.C18H21N3O4/c1-4-26-18-10-13-14-9-12(24)5-6-16(14)22-19(15(13)11-17(18)25-3)20-21-7-8-23(20)2;1-3-24-15-7-11-10(6-14(15)23-2)8-19-12-4-5-13(22)18(17(11)12)16-9-20-21-25-16/h7-8,10-12,14,16,24H,4-6,9H2,1-3H3;6-9,12-13,17-18,22H,3-5H2,1-2H3
InChIKeyRHYMKFDDDUKTJQ-UHFFFAOYSA-N
XLogP4.98
TPSA158.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 160631281) is 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is CCOc1cc2c(cc1OC)C(c1nccn1C)=NC1CCC(O)CC21.CCOc1cc2c(cc1OC)C=NC1CCC(O)C(c3cnno3)C21.
What is the InChIKey of 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is RHYMKFDDDUKTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C18H21N3O4/c1-4-26-18-10-13-14-9-12(24)5-6-16(14)22-19(15(13)11-17(18)25-3)20-21-7-8-23(20)2;1-3-24-15-7-11-10(6-14(15)23-2)8-19-12-4-5-13(22)18(17(11)12)16-9-20-21-25-16/h7-8,10-12,14,16,24H,4-6,9H2,1-3H3;6-9,12-13,17-18,22H,3-5H2,1-2H3.
What are the key properties of 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 698.82 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-8-methoxy-6-(1-methylimidazol-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;9-ethoxy-8-methoxy-1-(oxadiazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 160631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).