methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate

C25H29NO4 — CID 54465309

IUPACmethyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1ccccc1C(=O)OC
InChIInChI=1S/C25H29NO4/c1-4-29-22-14-19-16-10-8-9-13-21(16)26-24(20(19)15-23(22)30-5-2)17-11-6-7-12-18(17)25(27)28-3/h6-7,11-12,14-16,21H,4-5,8-10,13H2,1-3H3/t16-,21-/m1/s1
InChIKeyXEKNYBFZIPXNLP-IIBYNOLFSA-N
MW407.51 g/mol
LogP5.15
Rot. Bonds6

About methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate

methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate (PubChem CID 54465309) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
PubChem CID54465309
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namemethyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
SMILESCCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1ccccc1C(=O)OC
InChIInChI=1S/C25H29NO4/c1-4-29-22-14-19-16-10-8-9-13-21(16)26-24(20(19)15-23(22)30-5-2)17-11-6-7-12-18(17)25(27)28-3/h6-7,11-12,14-16,21H,4-5,8-10,13H2,1-3H3/t16-,21-/m1/s1
InChIKeyXEKNYBFZIPXNLP-IIBYNOLFSA-N
XLogP5.15
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate with MolForge

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Related Compounds

methyl 3-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 70239536
4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283
(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
CID 11640437
5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one
CID 135960605
4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
CID 21360938
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethanone
CID 22893072
N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 59094633
3-[(2R,4aR,10bR)-9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1-methylpyridin-2-one
CID 141270928
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340543
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-ethoxyethanimine
CID 140505091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The IUPAC name of methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate (CID 54465309) is methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate.
What is the SMILES notation for methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The canonical SMILES for methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate is CCOc1cc2c(cc1OCC)[C@H]1CCCC[C@H]1N=C2c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
The InChIKey is XEKNYBFZIPXNLP-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H29NO4/c1-4-29-22-14-19-16-10-8-9-13-21(16)26-24(20(19)15-23(22)30-5-2)17-11-6-7-12-18(17)25(27)28-3/h6-7,11-12,14-16,21H,4-5,8-10,13H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate?
methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate has a molecular weight of 407.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate is sourced from PubChem (CID 54465309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).