(8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

C41H58N2O2 — CID 71570812

IUPAC(8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(C1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C41H58N2O2/c1-31(2)13-10-14-32(3)15-11-16-33(4)17-12-23-41(6)24-20-37-38-29-43(30-44-39(38)27-34(5)40(37)45-41)36-21-25-42(26-22-36)28-35-18-8-7-9-19-35/h7-9,13,15,17-19,27,36H,10-12,14,16,20-26,28-30H2,1-6H3/b32-15+,33-17+/t41-/m1/s1
InChIKeyXMGWHBFXOJMIJQ-XSTLDGTKSA-N
MW610.93 g/mol
LogP10.09
Rot. Bonds12

About (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

(8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (PubChem CID 71570812) has the molecular formula C41H58N2O2 and a molecular weight of 610.93 g/mol. Its IUPAC name is (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine.

Molecular Properties

Compound Name(8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
PubChem CID71570812
Molecular FormulaC41H58N2O2
Molecular Weight610.93 g/mol
Exact Mass610.45
IUPAC Name(8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(C1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C41H58N2O2/c1-31(2)13-10-14-32(3)15-11-16-33(4)17-12-23-41(6)24-20-37-38-29-43(30-44-39(38)27-34(5)40(37)45-41)36-21-25-42(26-22-36)28-35-18-8-7-9-19-35/h7-9,13,15,17-19,27,36H,10-12,14,16,20-26,28-30H2,1-6H3/b32-15+,33-17+/t41-/m1/s1
InChIKeyXMGWHBFXOJMIJQ-XSTLDGTKSA-N
XLogP10.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
The IUPAC name of (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (CID 71570812) is (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine.
What is the SMILES notation for (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
The canonical SMILES for (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(C1CCN(Cc2ccccc2)CC1)C3.
What is the InChIKey of (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
The InChIKey is XMGWHBFXOJMIJQ-XSTLDGTKSA-N. The full InChI is InChI=1S/C41H58N2O2/c1-31(2)13-10-14-32(3)15-11-16-33(4)17-12-23-41(6)24-20-37-38-29-43(30-44-39(38)27-34(5)40(37)45-41)36-21-25-42(26-22-36)28-35-18-8-7-9-19-35/h7-9,13,15,17-19,27,36H,10-12,14,16,20-26,28-30H2,1-6H3/b32-15+,33-17+/t41-/m1/s1.
What are the key properties of (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
(8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine has a molecular weight of 610.93 g/mol, XLogP of 10.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(1-benzylpiperidin-4-yl)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is sourced from PubChem (CID 71570812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).