ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one

C30H38N2O — CID 143465515

IUPACethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one
SMILESC=C(C)/C(=C\C=C/C)C(=C)c1cn(Cc2cccc(C)n2)c2ccccc2c1=O.CC.CC
InChIInChI=1S/C26H26N2O.2C2H6/c1-6-7-13-22(18(2)3)20(5)24-17-28(16-21-12-10-11-19(4)27-21)25-15-9-8-14-23(25)26(24)29;2*1-2/h6-15,17H,2,5,16H2,1,3-4H3;2*1-2H3/b7-6-,22-13+;;
InChIKeyJFMHLHZNPBKFFT-ZHFXPPQSSA-N
MW442.65 g/mol
LogP7.90
Rot. Bonds6

About ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one

ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one (PubChem CID 143465515) has the molecular formula C30H38N2O and a molecular weight of 442.65 g/mol. Its IUPAC name is ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one.

Molecular Properties

Compound Nameethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one
PubChem CID143465515
Molecular FormulaC30H38N2O
Molecular Weight442.65 g/mol
Exact Mass442.30
IUPAC Nameethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one
SMILESC=C(C)/C(=C\C=C/C)C(=C)c1cn(Cc2cccc(C)n2)c2ccccc2c1=O.CC.CC
InChIInChI=1S/C26H26N2O.2C2H6/c1-6-7-13-22(18(2)3)20(5)24-17-28(16-21-12-10-11-19(4)27-21)25-15-9-8-14-23(25)26(24)29;2*1-2/h6-15,17H,2,5,16H2,1,3-4H3;2*1-2H3/b7-6-,22-13+;;
InChIKeyJFMHLHZNPBKFFT-ZHFXPPQSSA-N
XLogP7.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 57.90
H-Bond Donors ≤ 50
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 ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one?
The IUPAC name of ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one (CID 143465515) is ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one.
What is the SMILES notation for ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one?
The canonical SMILES for ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one is C=C(C)/C(=C\C=C/C)C(=C)c1cn(Cc2cccc(C)n2)c2ccccc2c1=O.CC.CC.
What is the InChIKey of ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one?
The InChIKey is JFMHLHZNPBKFFT-ZHFXPPQSSA-N. The full InChI is InChI=1S/C26H26N2O.2C2H6/c1-6-7-13-22(18(2)3)20(5)24-17-28(16-21-12-10-11-19(4)27-21)25-15-9-8-14-23(25)26(24)29;2*1-2/h6-15,17H,2,5,16H2,1,3-4H3;2*1-2H3/b7-6-,22-13+;;.
What are the key properties of ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one?
ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one has a molecular weight of 442.65 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(6-methyl-2-pyridinyl)methyl]-3-[(3E,5Z)-3-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]quinolin-4-one is sourced from PubChem (CID 143465515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).