9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate

C27H32N2O5 — CID 58919369

IUPAC9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate
SMILESC=CCOC(=O)N1CCC[C@H]2C(c3ccc(OCC)cc3)Nc3ccc(C(=O)OCC)cc3[C@H]21
InChIInChI=1S/C27H32N2O5/c1-4-16-34-27(31)29-15-7-8-21-24(18-9-12-20(13-10-18)32-5-2)28-23-14-11-19(26(30)33-6-3)17-22(23)25(21)29/h4,9-14,17,21,24-25,28H,1,5-8,15-16H2,2-3H3/t21-,24?,25-/m0/s1
InChIKeyGIJDFLQBWPRSPO-BIYQJSDESA-N
MW464.56 g/mol
LogP5.50
Rot. Bonds7

About 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate

9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate (PubChem CID 58919369) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate.

Molecular Properties

Compound Name9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate
PubChem CID58919369
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate
SMILESC=CCOC(=O)N1CCC[C@H]2C(c3ccc(OCC)cc3)Nc3ccc(C(=O)OCC)cc3[C@H]21
InChIInChI=1S/C27H32N2O5/c1-4-16-34-27(31)29-15-7-8-21-24(18-9-12-20(13-10-18)32-5-2)28-23-14-11-19(26(30)33-6-3)17-22(23)25(21)29/h4,9-14,17,21,24-25,28H,1,5-8,15-16H2,2-3H3/t21-,24?,25-/m0/s1
InChIKeyGIJDFLQBWPRSPO-BIYQJSDESA-N
XLogP5.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate?
The IUPAC name of 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate (CID 58919369) is 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate.
What is the SMILES notation for 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate?
The canonical SMILES for 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate is C=CCOC(=O)N1CCC[C@H]2C(c3ccc(OCC)cc3)Nc3ccc(C(=O)OCC)cc3[C@H]21.
What is the InChIKey of 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate?
The InChIKey is GIJDFLQBWPRSPO-BIYQJSDESA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-16-34-27(31)29-15-7-8-21-24(18-9-12-20(13-10-18)32-5-2)28-23-14-11-19(26(30)33-6-3)17-22(23)25(21)29/h4,9-14,17,21,24-25,28H,1,5-8,15-16H2,2-3H3/t21-,24?,25-/m0/s1.
What are the key properties of 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate?
9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate has a molecular weight of 464.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-ethyl 1-O-prop-2-enyl (4aS,10bS)-5-(4-ethoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1,9-dicarboxylate is sourced from PubChem (CID 58919369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).