(E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide

C27H33N3O5 — CID 134227239

IUPAC(E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide
SMILESCOc1cc(OC)c(C(=O)N2CCC(C/C=C/CNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1
InChIInChI=1S/C27H33N3O5/c1-33-22-17-23(34-2)26(24(18-22)35-3)27(32)30-15-11-20(12-16-30)7-4-5-14-29-25(31)10-9-21-8-6-13-28-19-21/h4-6,8-10,13,17-20H,7,11-12,14-16H2,1-3H3,(H,29,31)/b5-4+,10-9+
InChIKeyHWKROWQMKBFVCD-CMBSKSBMSA-N
MW479.58 g/mol
LogP3.74
Rot. Bonds10

About (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide

(E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide (PubChem CID 134227239) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide
PubChem CID134227239
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide
SMILESCOc1cc(OC)c(C(=O)N2CCC(C/C=C/CNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1
InChIInChI=1S/C27H33N3O5/c1-33-22-17-23(34-2)26(24(18-22)35-3)27(32)30-15-11-20(12-16-30)7-4-5-14-29-25(31)10-9-21-8-6-13-28-19-21/h4-6,8-10,13,17-20H,7,11-12,14-16H2,1-3H3,(H,29,31)/b5-4+,10-9+
InChIKeyHWKROWQMKBFVCD-CMBSKSBMSA-N
XLogP3.74
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Picotamide
CID 4814
Picotamide monohydrate
CID 6419975
3-({methyl[3-({5-oxo-5H-chromeno[2,3-b]pyridin-8-yl}oxy)propyl]amino}methyl)phenyl N-methylcarbamate hydrochloride
CID 10368032
3-({methyl[3-({5-oxo-5H-chromeno[2,3-b]pyridin-8-yl}oxy)propyl]amino}methyl)phenyl N-heptylcarbamate hydrochloride
CID 10721720
2,6-dimethoxy-N-pyridin-4-ylbenzamide
CID 825634
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide
CID 130587
Dilmefone
CID 6445006
2,4-dimethoxy-N-(5-methylpyridin-2-yl)benzamide
CID 649849
3-({methyl[3-({5-oxo-5H-chromeno[2,3-b]pyridin-8-yl}oxy)propyl]amino}methyl)phenyl N-butylcarbamate hydrochloride
CID 10792213
N-((2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)-2-methoxy-6-(3-(pyridin-3-yl)propoxy)benzamide
CID 52948369
2,6-dimethoxy-N-pyridin-3-ylbenzamide
CID 825635

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide (CID 134227239) is (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide is COc1cc(OC)c(C(=O)N2CCC(C/C=C/CNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1.
What is the InChIKey of (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide?
The InChIKey is HWKROWQMKBFVCD-CMBSKSBMSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-33-22-17-23(34-2)26(24(18-22)35-3)27(32)30-15-11-20(12-16-30)7-4-5-14-29-25(31)10-9-21-8-6-13-28-19-21/h4-6,8-10,13,17-20H,7,11-12,14-16H2,1-3H3,(H,29,31)/b5-4+,10-9+.
What are the key properties of (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide?
(E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide has a molecular weight of 479.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-3-yl-N-[(E)-4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]but-2-enyl]prop-2-enamide is sourced from PubChem (CID 134227239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).