4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide

C28H34N4O5 — CID 142322152

IUPAC4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)/N=C(\N(C)C)N3CCOCC3)cc1)=N[C@@H]1COC[C@H]21
InChIInChI=1S/C28H34N4O5/c1-5-37-25-14-20-21(15-24(25)34-4)26(29-23-17-36-16-22(20)23)18-6-8-19(9-7-18)27(33)30-28(31(2)3)32-10-12-35-13-11-32/h6-9,14-15,22-23H,5,10-13,16-17H2,1-4H3/b30-28+/t22-,23-/m1/s1
InChIKeyMAXGXPZYRSSKJT-MSDNKDKASA-N
MW506.60 g/mol
LogP2.82
Rot. Bonds5

About 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide

4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide (PubChem CID 142322152) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide.

Molecular Properties

Compound Name4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide
PubChem CID142322152
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)/N=C(\N(C)C)N3CCOCC3)cc1)=N[C@@H]1COC[C@H]21
InChIInChI=1S/C28H34N4O5/c1-5-37-25-14-20-21(15-24(25)34-4)26(29-23-17-36-16-22(20)23)18-6-8-19(9-7-18)27(33)30-28(31(2)3)32-10-12-35-13-11-32/h6-9,14-15,22-23H,5,10-13,16-17H2,1-4H3/b30-28+/t22-,23-/m1/s1
InChIKeyMAXGXPZYRSSKJT-MSDNKDKASA-N
XLogP2.82
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide?
The IUPAC name of 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide (CID 142322152) is 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide.
What is the SMILES notation for 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide?
The canonical SMILES for 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)/N=C(\N(C)C)N3CCOCC3)cc1)=N[C@@H]1COC[C@H]21.
What is the InChIKey of 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide?
The InChIKey is MAXGXPZYRSSKJT-MSDNKDKASA-N. The full InChI is InChI=1S/C28H34N4O5/c1-5-37-25-14-20-21(15-24(25)34-4)26(29-23-17-36-16-22(20)23)18-6-8-19(9-7-18)27(33)30-28(31(2)3)32-10-12-35-13-11-32/h6-9,14-15,22-23H,5,10-13,16-17H2,1-4H3/b30-28+/t22-,23-/m1/s1.
What are the key properties of 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide?
4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide has a molecular weight of 506.60 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,9bR)-8-ethoxy-7-methoxy-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinolin-5-yl]-N-[dimethylamino(morpholin-4-yl)methylidene]benzamide is sourced from PubChem (CID 142322152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).