(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine

C25H32N2O4 — CID 11640437

IUPAC(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
SMILESCCOc1cc(OCC)c(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC)c(OC)cc32)cn1
InChIInChI=1S/C25H32N2O4/c1-5-29-21-14-24(31-7-3)26-15-19(21)25-18-13-22(28-4)23(30-6-2)12-17(18)16-10-8-9-11-20(16)27-25/h12-16,20H,5-11H2,1-4H3/t16-,20-/m1/s1
InChIKeyWMOBYMQMPGPPJX-OXQOHEQNSA-N
MW424.54 g/mol
LogP5.16
Rot. Bonds8

About (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine

(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine (PubChem CID 11640437) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine.

Molecular Properties

Compound Name(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
PubChem CID11640437
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
SMILESCCOc1cc(OCC)c(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC)c(OC)cc32)cn1
InChIInChI=1S/C25H32N2O4/c1-5-29-21-14-24(31-7-3)26-15-19(21)25-18-13-22(28-4)23(30-6-2)12-17(18)16-10-8-9-11-20(16)27-25/h12-16,20H,5-11H2,1-4H3/t16-,20-/m1/s1
InChIKeyWMOBYMQMPGPPJX-OXQOHEQNSA-N
XLogP5.16
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
The IUPAC name of (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine (CID 11640437) is (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine.
What is the SMILES notation for (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
The canonical SMILES for (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine is CCOc1cc(OCC)c(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC)c(OC)cc32)cn1.
What is the InChIKey of (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
The InChIKey is WMOBYMQMPGPPJX-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-29-21-14-24(31-7-3)26-15-19(21)25-18-13-22(28-4)23(30-6-2)12-17(18)16-10-8-9-11-20(16)27-25/h12-16,20H,5-11H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
(4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine has a molecular weight of 424.54 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-6-(4,6-diethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine is sourced from PubChem (CID 11640437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).