(E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide

C27H31N3O2 — CID 6309017

IUPAC(E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
SMILESCc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12
InChIInChI=1S/C27H31N3O2/c1-19(2)32-25-10-6-5-9-21(25)11-14-27(31)28-22-12-13-24-23(18-22)20(3)17-26(29-24)30-15-7-4-8-16-30/h5-6,9-14,17-19H,4,7-8,15-16H2,1-3H3,(H,28,31)/b14-11+
InChIKeyRSCBMCLZICEJOS-SDNWHVSQSA-N
MW429.56 g/mol
LogP5.97
Rot. Bonds6

About (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 6309017) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID6309017
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
SMILESCc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12
InChIInChI=1S/C27H31N3O2/c1-19(2)32-25-10-6-5-9-21(25)11-14-27(31)28-22-12-13-24-23(18-22)20(3)17-26(29-24)30-15-7-4-8-16-30/h5-6,9-14,17-19H,4,7-8,15-16H2,1-3H3,(H,28,31)/b14-11+
InChIKeyRSCBMCLZICEJOS-SDNWHVSQSA-N
XLogP5.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.97
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)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide (CID 6309017) is (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide is Cc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccccc3OC(C)C)cc12.
What is the InChIKey of (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is RSCBMCLZICEJOS-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19(2)32-25-10-6-5-9-21(25)11-14-27(31)28-22-12-13-24-23(18-22)20(3)17-26(29-24)30-15-7-4-8-16-30/h5-6,9-14,17-19H,4,7-8,15-16H2,1-3H3,(H,28,31)/b14-11+.
What are the key properties of (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 429.56 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 6309017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).