ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate

C25H35NO4 — CID 21360938

IUPACethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)CC1
InChIInChI=1S/C25H35NO4/c1-4-29-23-14-19-18-8-6-7-9-21(18)26-24(20(19)15-22(23)28-3)16-10-12-17(13-11-16)25(27)30-5-2/h14-18,21H,4-13H2,1-3H3
InChIKeyDZLUTIHAEODYEY-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.29
Rot. Bonds6

About ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate

ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate (PubChem CID 21360938) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
PubChem CID21360938
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Nameethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)CC1
InChIInChI=1S/C25H35NO4/c1-4-29-23-14-19-18-8-6-7-9-21(18)26-24(20(19)15-22(23)28-3)16-10-12-17(13-11-16)25(27)30-5-2/h14-18,21H,4-13H2,1-3H3
InChIKeyDZLUTIHAEODYEY-UHFFFAOYSA-N
XLogP5.29
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate (CID 21360938) is ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C2=NC3CCCCC3c3cc(OCC)c(OC)cc32)CC1.
What is the InChIKey of ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate?
The InChIKey is DZLUTIHAEODYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-4-29-23-14-19-18-8-6-7-9-21(18)26-24(20(19)15-22(23)28-3)16-10-12-17(13-11-16)25(27)30-5-2/h14-18,21H,4-13H2,1-3H3.
What are the key properties of ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate?
ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 21360938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).