2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one

C27H32N2O — CID 164739879

IUPAC2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one
SMILESCC(C)(C)C(=O)C=C(NCc1cccc(-c2ccc3ccccc3n2)c1)C(C)(C)C
InChIInChI=1S/C27H32N2O/c1-26(2,3)24(17-25(30)27(4,5)6)28-18-19-10-9-12-21(16-19)23-15-14-20-11-7-8-13-22(20)29-23/h7-17,28H,18H2,1-6H3
InChIKeyFCMSCUXZUSMCOM-UHFFFAOYSA-N
MW400.57 g/mol
LogP6.54
Rot. Bonds5

About 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one

2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one (PubChem CID 164739879) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one
PubChem CID164739879
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one
SMILESCC(C)(C)C(=O)C=C(NCc1cccc(-c2ccc3ccccc3n2)c1)C(C)(C)C
InChIInChI=1S/C27H32N2O/c1-26(2,3)24(17-25(30)27(4,5)6)28-18-19-10-9-12-21(16-19)23-15-14-20-11-7-8-13-22(20)29-23/h7-17,28H,18H2,1-6H3
InChIKeyFCMSCUXZUSMCOM-UHFFFAOYSA-N
XLogP6.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one?
The IUPAC name of 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one (CID 164739879) is 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one.
What is the SMILES notation for 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one?
The canonical SMILES for 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one is CC(C)(C)C(=O)C=C(NCc1cccc(-c2ccc3ccccc3n2)c1)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one?
The InChIKey is FCMSCUXZUSMCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c1-26(2,3)24(17-25(30)27(4,5)6)28-18-19-10-9-12-21(16-19)23-15-14-20-11-7-8-13-22(20)29-23/h7-17,28H,18H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one?
2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one has a molecular weight of 400.57 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-5-[(3-quinolin-2-ylphenyl)methylamino]hept-4-en-3-one is sourced from PubChem (CID 164739879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).