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

C25H30N2O6 — CID 67023839

IUPAC[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(OC)nc1OC)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C25H30N2O6/c1-6-32-22-12-17-18-11-15(33-14(2)28)7-9-20(18)26-24(19(17)13-21(22)29-3)16-8-10-23(30-4)27-25(16)31-5/h8,10,12-13,15,18,20H,6-7,9,11H2,1-5H3
InChIKeyMGVCUQWCZGACFF-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.92
Rot. Bonds7

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

[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 67023839) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID67023839
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(OC)nc1OC)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C25H30N2O6/c1-6-32-22-12-17-18-11-15(33-14(2)28)7-9-20(18)26-24(19(17)13-21(22)29-3)16-8-10-23(30-4)27-25(16)31-5/h8,10,12-13,15,18,20H,6-7,9,11H2,1-5H3
InChIKeyMGVCUQWCZGACFF-UHFFFAOYSA-N
XLogP3.92
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 67023839) is [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1OC)=NC1CCC(OC(C)=O)CC21.
What is the InChIKey of [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is MGVCUQWCZGACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-6-32-22-12-17-18-11-15(33-14(2)28)7-9-20(18)26-24(19(17)13-21(22)29-3)16-8-10-23(30-4)27-25(16)31-5/h8,10,12-13,15,18,20H,6-7,9,11H2,1-5H3.
What are the key properties of [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 454.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 67023839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).