4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide

C28H36N2O4 — CID 11547193

IUPAC4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCOC[C@H]21
InChIInChI=1S/C28H36N2O4/c1-7-34-26-14-21-22(15-25(26)32-6)27(29-24-12-13-33-16-23(21)24)19-8-10-20(11-9-19)28(31)30(17(2)3)18(4)5/h8-11,14-15,17-18,23-24H,7,12-13,16H2,1-6H3/t23-,24-/m1/s1
InChIKeyBEOPEDMWYRVVCN-DNQXCXABSA-N
MW464.61 g/mol
LogP5.08
Rot. Bonds7

About 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide

4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide (PubChem CID 11547193) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide
PubChem CID11547193
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCOC[C@H]21
InChIInChI=1S/C28H36N2O4/c1-7-34-26-14-21-22(15-25(26)32-6)27(29-24-12-13-33-16-23(21)24)19-8-10-20(11-9-19)28(31)30(17(2)3)18(4)5/h8-11,14-15,17-18,23-24H,7,12-13,16H2,1-6H3/t23-,24-/m1/s1
InChIKeyBEOPEDMWYRVVCN-DNQXCXABSA-N
XLogP5.08
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide (CID 11547193) is 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCOC[C@H]21.
What is the InChIKey of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide?
The InChIKey is BEOPEDMWYRVVCN-DNQXCXABSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-7-34-26-14-21-22(15-25(26)32-6)27(29-24-12-13-33-16-23(21)24)19-8-10-20(11-9-19)28(31)30(17(2)3)18(4)5/h8-11,14-15,17-18,23-24H,7,12-13,16H2,1-6H3/t23-,24-/m1/s1.
What are the key properties of 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide?
4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide has a molecular weight of 464.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-pyrano[4,3-c]isoquinolin-6-yl]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 11547193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).