1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

C25H27N3O — CID 169176493

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=C/C(=C\C=C/C)C12CC1CN(C(=O)Nc1ccc(C)c(-c3ccccn3)c1)C2
InChIInChI=1S/C25H27N3O/c1-4-6-9-19(5-2)25-15-20(25)16-28(17-25)24(29)27-21-12-11-18(3)22(14-21)23-10-7-8-13-26-23/h4-14,20H,2,15-17H2,1,3H3,(H,27,29)/b6-4-,19-9+
InChIKeyFOLJHTZMMQPXDY-DIZJECKYSA-N
MW385.51 g/mol
LogP5.60
Rot. Bonds5

About 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 169176493) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID169176493
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=C/C(=C\C=C/C)C12CC1CN(C(=O)Nc1ccc(C)c(-c3ccccn3)c1)C2
InChIInChI=1S/C25H27N3O/c1-4-6-9-19(5-2)25-15-20(25)16-28(17-25)24(29)27-21-12-11-18(3)22(14-21)23-10-7-8-13-26-23/h4-14,20H,2,15-17H2,1,3H3,(H,27,29)/b6-4-,19-9+
InChIKeyFOLJHTZMMQPXDY-DIZJECKYSA-N
XLogP5.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 169176493) is 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is C=C/C(=C\C=C/C)C12CC1CN(C(=O)Nc1ccc(C)c(-c3ccccn3)c1)C2.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is FOLJHTZMMQPXDY-DIZJECKYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-4-6-9-19(5-2)25-15-20(25)16-28(17-25)24(29)27-21-12-11-18(3)22(14-21)23-10-7-8-13-26-23/h4-14,20H,2,15-17H2,1,3H3,(H,27,29)/b6-4-,19-9+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-(4-methyl-3-pyridin-2-ylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 169176493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).