(E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide

C29H35N3O2 — CID 6246788

IUPAC(E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
SMILESCc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12
InChIInChI=1S/C29H35N3O2/c1-21(2)15-18-34-25-11-7-23(8-12-25)9-14-29(33)30-24-10-13-27-26(20-24)22(3)19-28(31-27)32-16-5-4-6-17-32/h7-14,19-21H,4-6,15-18H2,1-3H3,(H,30,33)/b14-9+
InChIKeyFKNUJAVKNWYYMH-NTEUORMPSA-N
MW457.62 g/mol
LogP6.61
Rot. Bonds8

About (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide

(E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide (PubChem CID 6246788) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
PubChem CID6246788
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
SMILESCc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12
InChIInChI=1S/C29H35N3O2/c1-21(2)15-18-34-25-11-7-23(8-12-25)9-14-29(33)30-24-10-13-27-26(20-24)22(3)19-28(31-27)32-16-5-4-6-17-32/h7-14,19-21H,4-6,15-18H2,1-3H3,(H,30,33)/b14-9+
InChIKeyFKNUJAVKNWYYMH-NTEUORMPSA-N
XLogP6.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide (CID 6246788) is (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide is Cc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12.
What is the InChIKey of (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide?
The InChIKey is FKNUJAVKNWYYMH-NTEUORMPSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-21(2)15-18-34-25-11-7-23(8-12-25)9-14-29(33)30-24-10-13-27-26(20-24)22(3)19-28(31-27)32-16-5-4-6-17-32/h7-14,19-21H,4-6,15-18H2,1-3H3,(H,30,33)/b14-9+.
What are the key properties of (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide?
(E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide has a molecular weight of 457.62 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methylbutoxy)phenyl]-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 6246788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).