(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride

C22H27ClN2O4 — CID 67022754

IUPAC(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
SMILESCCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)24-22(17(15)11-19(20)26-2)13-5-8-21(27-3)23-12-13;/h5,8,10-12,14,16,18,25H,4,6-7,9H2,1-3H3;1H/t14-,16-,18-;/m1./s1
InChIKeyBIWOIPSRUXWSGJ-AHFLGXKJSA-N
MW418.92 g/mol
LogP3.77
Rot. Bonds5

About (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride (PubChem CID 67022754) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
PubChem CID67022754
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
SMILESCCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)24-22(17(15)11-19(20)26-2)13-5-8-21(27-3)23-12-13;/h5,8,10-12,14,16,18,25H,4,6-7,9H2,1-3H3;1H/t14-,16-,18-;/m1./s1
InChIKeyBIWOIPSRUXWSGJ-AHFLGXKJSA-N
XLogP3.77
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
The IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride (CID 67022754) is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride.
What is the SMILES notation for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
The canonical SMILES for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride is CCOc1cc2c(cc1OC)C(c1ccc(OC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.Cl.
What is the InChIKey of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
The InChIKey is BIWOIPSRUXWSGJ-AHFLGXKJSA-N. The full InChI is InChI=1S/C22H26N2O4.ClH/c1-4-28-20-10-15-16-9-14(25)6-7-18(16)24-22(17(15)11-19(20)26-2)13-5-8-21(27-3)23-12-13;/h5,8,10-12,14,16,18,25H,4,6-7,9H2,1-3H3;1H/t14-,16-,18-;/m1./s1.
What are the key properties of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride has a molecular weight of 418.92 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride is sourced from PubChem (CID 67022754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).