[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C27H29N3O4 — CID 86614323

IUPAC[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(-n3ccnc3)cc1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C27H29N3O4/c1-4-33-26-14-21-22-13-20(34-17(2)31)9-10-24(22)29-27(23(21)15-25(26)32-3)18-5-7-19(8-6-18)30-12-11-28-16-30/h5-8,11-12,14-16,20,22,24H,4,9-10,13H2,1-3H3
InChIKeyXVMCREADTSRFQO-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.70
Rot. Bonds6

About [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 86614323) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID86614323
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(-n3ccnc3)cc1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C27H29N3O4/c1-4-33-26-14-21-22-13-20(34-17(2)31)9-10-24(22)29-27(23(21)15-25(26)32-3)18-5-7-19(8-6-18)30-12-11-28-16-30/h5-8,11-12,14-16,20,22,24H,4,9-10,13H2,1-3H3
InChIKeyXVMCREADTSRFQO-UHFFFAOYSA-N
XLogP4.70
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate with MolForge

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Related Compounds

[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10458959
(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
CID 67445133
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67341296
[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67023839
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022395
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022770
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
CID 67022485
[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518314
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10347444
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-2-oxopyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (E)-but-2-enedioate
CID 67022590
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789

Frequently Asked Questions

What is the IUPAC name of [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 86614323) is [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is CCOc1cc2c(cc1OC)C(c1ccc(-n3ccnc3)cc1)=NC1CCC(OC(C)=O)CC21.
What is the InChIKey of [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is XVMCREADTSRFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-4-33-26-14-21-22-13-20(34-17(2)31)9-10-24(22)29-27(23(21)15-25(26)32-3)18-5-7-19(8-6-18)30-12-11-28-16-30/h5-8,11-12,14-16,20,22,24H,4,9-10,13H2,1-3H3.
What are the key properties of [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 459.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 86614323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).