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

C27H35N3O5 — CID 134227209

IUPAC(E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide
SMILESCOc1cc(OC)c(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1
InChIInChI=1S/C27H35N3O5/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/h6,8-10,13,17-20H,4-5,7,11-12,14-16H2,1-3H3,(H,29,31)/b10-9+
InChIKeyIHAUNHUVQINHQV-MDZDMXLPSA-N
MW481.59 g/mol
LogP3.96
Rot. Bonds11

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

(E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide (PubChem CID 134227209) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide
PubChem CID134227209
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide
SMILESCOc1cc(OC)c(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1
InChIInChI=1S/C27H35N3O5/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/h6,8-10,13,17-20H,4-5,7,11-12,14-16H2,1-3H3,(H,29,31)/b10-9+
InChIKeyIHAUNHUVQINHQV-MDZDMXLPSA-N
XLogP3.96
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide (CID 134227209) is (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide is COc1cc(OC)c(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1.
What is the InChIKey of (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide?
The InChIKey is IHAUNHUVQINHQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H35N3O5/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/h6,8-10,13,17-20H,4-5,7,11-12,14-16H2,1-3H3,(H,29,31)/b10-9+.
What are the key properties of (E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide?
(E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide has a molecular weight of 481.59 g/mol, XLogP of 3.96, 11 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-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide is sourced from PubChem (CID 134227209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).