[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C25H28N4O4 — CID 67341296

IUPAC[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc3c(c1)nnn3C)=N[C@@H]1CC[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C25H28N4O4/c1-5-32-24-12-17-18-11-16(33-14(2)30)7-8-20(18)26-25(19(17)13-23(24)31-4)15-6-9-22-21(10-15)27-28-29(22)3/h6,9-10,12-13,16,18,20H,5,7-8,11H2,1-4H3/t16-,18-,20-/m1/s1
InChIKeyDDYJSMNNBDMQNS-YVWKXTFCSA-N
MW448.52 g/mol
LogP3.79
Rot. Bonds5

About [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 67341296) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID67341296
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCCOc1cc2c(cc1OC)C(c1ccc3c(c1)nnn3C)=N[C@@H]1CC[C@@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C25H28N4O4/c1-5-32-24-12-17-18-11-16(33-14(2)30)7-8-20(18)26-25(19(17)13-23(24)31-4)15-6-9-22-21(10-15)27-28-29(22)3/h6,9-10,12-13,16,18,20H,5,7-8,11H2,1-4H3/t16-,18-,20-/m1/s1
InChIKeyDDYJSMNNBDMQNS-YVWKXTFCSA-N
XLogP3.79
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 67341296) is [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is CCOc1cc2c(cc1OC)C(c1ccc3c(c1)nnn3C)=N[C@@H]1CC[C@@H](OC(C)=O)C[C@H]21.
What is the InChIKey of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is DDYJSMNNBDMQNS-YVWKXTFCSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-5-32-24-12-17-18-11-16(33-14(2)30)7-8-20(18)26-25(19(17)13-23(24)31-4)15-6-9-22-21(10-15)27-28-29(22)3/h6,9-10,12-13,16,18,20H,5,7-8,11H2,1-4H3/t16-,18-,20-/m1/s1.
What are the key properties of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 448.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 67341296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).