ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one

C30H44N2O2 — CID 142076448

IUPACethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one
SMILESC/C=C\C(\C=C\C1=CC(C)=CN(C(=O)/C=C(\C)N2CCOCC2)C1=C(C)C)=C/C=C(C)C.CC
InChIInChI=1S/C28H38N2O2.C2H6/c1-8-9-25(11-10-21(2)3)12-13-26-18-23(6)20-30(28(26)22(4)5)27(31)19-24(7)29-14-16-32-17-15-29;1-2/h8-13,18-20H,14-17H2,1-7H3;1-2H3/b9-8-,13-12+,24-19+,25-11+;
InChIKeyUVQAMZHFKWLHPM-QPBNWJDSSA-N
MW464.69 g/mol
LogP7.24
Rot. Bonds6

About ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one

ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one (PubChem CID 142076448) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 g/mol. Its IUPAC name is ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one
PubChem CID142076448
Molecular FormulaC30H44N2O2
Molecular Weight464.69 g/mol
Exact Mass464.34
IUPAC Nameethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one
SMILESC/C=C\C(\C=C\C1=CC(C)=CN(C(=O)/C=C(\C)N2CCOCC2)C1=C(C)C)=C/C=C(C)C.CC
InChIInChI=1S/C28H38N2O2.C2H6/c1-8-9-25(11-10-21(2)3)12-13-26-18-23(6)20-30(28(26)22(4)5)27(31)19-24(7)29-14-16-32-17-15-29;1-2/h8-13,18-20H,14-17H2,1-7H3;1-2H3/b9-8-,13-12+,24-19+,25-11+;
InChIKeyUVQAMZHFKWLHPM-QPBNWJDSSA-N
XLogP7.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one (CID 142076448) is ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one is C/C=C\C(\C=C\C1=CC(C)=CN(C(=O)/C=C(\C)N2CCOCC2)C1=C(C)C)=C/C=C(C)C.CC.
What is the InChIKey of ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one?
The InChIKey is UVQAMZHFKWLHPM-QPBNWJDSSA-N. The full InChI is InChI=1S/C28H38N2O2.C2H6/c1-8-9-25(11-10-21(2)3)12-13-26-18-23(6)20-30(28(26)22(4)5)27(31)19-24(7)29-14-16-32-17-15-29;1-2/h8-13,18-20H,14-17H2,1-7H3;1-2H3/b9-8-,13-12+,24-19+,25-11+;.
What are the key properties of ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one?
ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one has a molecular weight of 464.69 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-[5-methyl-3-[(1E,3E)-6-methyl-3-[(Z)-prop-1-enyl]hepta-1,3,5-trienyl]-2-propan-2-ylidene-1-pyridinyl]-3-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 142076448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).