dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate

C25H29NO5 — CID 10905969

IUPACdimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C[C@@H]2Nc3ccccc3[C@H](c3ccccc3)[C@H]2[C@@H](OC)C1
InChIInChI=1S/C25H29NO5/c1-29-20-14-16(22(24(27)30-2)25(28)31-3)13-19-23(20)21(15-9-5-4-6-10-15)17-11-7-8-12-18(17)26-19/h4-12,16,19-23,26H,13-14H2,1-3H3/t16-,19+,20+,21+,23-/m1/s1
InChIKeyUFGKGGPKGGXANP-WCJMXFJFSA-N
MW423.51 g/mol
LogP3.62
Rot. Bonds5

About dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate

dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate (PubChem CID 10905969) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate
PubChem CID10905969
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Namedimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C[C@@H]2Nc3ccccc3[C@H](c3ccccc3)[C@H]2[C@@H](OC)C1
InChIInChI=1S/C25H29NO5/c1-29-20-14-16(22(24(27)30-2)25(28)31-3)13-19-23(20)21(15-9-5-4-6-10-15)17-11-7-8-12-18(17)26-19/h4-12,16,19-23,26H,13-14H2,1-3H3/t16-,19+,20+,21+,23-/m1/s1
InChIKeyUFGKGGPKGGXANP-WCJMXFJFSA-N
XLogP3.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate (CID 10905969) is dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C[C@@H]2Nc3ccccc3[C@H](c3ccccc3)[C@H]2[C@@H](OC)C1.
What is the InChIKey of dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate?
The InChIKey is UFGKGGPKGGXANP-WCJMXFJFSA-N. The full InChI is InChI=1S/C25H29NO5/c1-29-20-14-16(22(24(27)30-2)25(28)31-3)13-19-23(20)21(15-9-5-4-6-10-15)17-11-7-8-12-18(17)26-19/h4-12,16,19-23,26H,13-14H2,1-3H3/t16-,19+,20+,21+,23-/m1/s1.
What are the key properties of dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate?
dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate has a molecular weight of 423.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,3R,4aS,9S,9aR)-1-methoxy-9-phenyl-1,2,3,4,4a,9,9a,10-octahydroacridin-3-yl]propanedioate is sourced from PubChem (CID 10905969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).