3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one

C18H20N2O — CID 163849539

IUPAC3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one
SMILESC=C/C=C(\C=C/C)n1cc(CN)c(=O)c2ccc(C)cc21
InChIInChI=1S/C18H20N2O/c1-4-6-15(7-5-2)20-12-14(11-19)18(21)16-9-8-13(3)10-17(16)20/h4-10,12H,1,11,19H2,2-3H3/b7-5-,15-6+
InChIKeyOTDOMXZMJNYRKF-FIVZRHHBSA-N
MW280.37 g/mol
LogP3.37
Rot. Bonds4

About 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one

3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one (PubChem CID 163849539) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one
PubChem CID163849539
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one
SMILESC=C/C=C(\C=C/C)n1cc(CN)c(=O)c2ccc(C)cc21
InChIInChI=1S/C18H20N2O/c1-4-6-15(7-5-2)20-12-14(11-19)18(21)16-9-8-13(3)10-17(16)20/h4-10,12H,1,11,19H2,2-3H3/b7-5-,15-6+
InChIKeyOTDOMXZMJNYRKF-FIVZRHHBSA-N
XLogP3.37
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one?
The IUPAC name of 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one (CID 163849539) is 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one.
What is the SMILES notation for 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one?
The canonical SMILES for 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one is C=C/C=C(\C=C/C)n1cc(CN)c(=O)c2ccc(C)cc21.
What is the InChIKey of 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one?
The InChIKey is OTDOMXZMJNYRKF-FIVZRHHBSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-6-15(7-5-2)20-12-14(11-19)18(21)16-9-8-13(3)10-17(16)20/h4-10,12H,1,11,19H2,2-3H3/b7-5-,15-6+.
What are the key properties of 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one?
3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one has a molecular weight of 280.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylquinolin-4-one is sourced from PubChem (CID 163849539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).