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

C22H26N2O3S — CID 67340543

IUPAC(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCOc1cc2c(cc1OC)C(c1cccnc1SC)=N[C@@H]1CC[C@@H](O)C[C@H]21
InChIInChI=1S/C22H26N2O3S/c1-4-27-20-11-15-16-10-13(25)7-8-18(16)24-21(17(15)12-19(20)26-2)14-6-5-9-23-22(14)28-3/h5-6,9,11-13,16,18,25H,4,7-8,10H2,1-3H3/t13-,16-,18-/m1/s1
InChIKeyKEMFWTDLRPBZIE-MZMPZRCHSA-N
MW398.53 g/mol
LogP4.06
Rot. Bonds5

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

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 67340543) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID67340543
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCOc1cc2c(cc1OC)C(c1cccnc1SC)=N[C@@H]1CC[C@@H](O)C[C@H]21
InChIInChI=1S/C22H26N2O3S/c1-4-27-20-11-15-16-10-13(25)7-8-18(16)24-21(17(15)12-19(20)26-2)14-6-5-9-23-22(14)28-3/h5-6,9,11-13,16,18,25H,4,7-8,10H2,1-3H3/t13-,16-,18-/m1/s1
InChIKeyKEMFWTDLRPBZIE-MZMPZRCHSA-N
XLogP4.06
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 67340543) is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is CCOc1cc2c(cc1OC)C(c1cccnc1SC)=N[C@@H]1CC[C@@H](O)C[C@H]21.
What is the InChIKey of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is KEMFWTDLRPBZIE-MZMPZRCHSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-27-20-11-15-16-10-13(25)7-8-18(16)24-21(17(15)12-19(20)26-2)14-6-5-9-23-22(14)28-3/h5-6,9,11-13,16,18,25H,4,7-8,10H2,1-3H3/t13-,16-,18-/m1/s1.
What are the key properties of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 398.53 g/mol, XLogP of 4.06, 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-(2-methylsulfanyl-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 67340543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).