(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide

C26H38N4O2 — CID 142942558

IUPAC(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide
SMILESC=CCN/C(C)=C(\C/C=C\C)CN(C)C(=O)/C=C/c1cnc(NC)c(CCCCC=O)c1
InChIInChI=1S/C26H38N4O2/c1-6-8-12-24(21(3)28-16-7-2)20-30(5)25(32)15-14-22-18-23(13-10-9-11-17-31)26(27-4)29-19-22/h6-8,14-15,17-19,28H,2,9-13,16,20H2,1,3-5H3,(H,27,29)/b8-6-,15-14+,24-21+
InChIKeyYSZRNXWJPJPAKD-GEWPSELYSA-N
MW438.62 g/mol
LogP4.52
Rot. Bonds15

About (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide

(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide (PubChem CID 142942558) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide
PubChem CID142942558
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide
SMILESC=CCN/C(C)=C(\C/C=C\C)CN(C)C(=O)/C=C/c1cnc(NC)c(CCCCC=O)c1
InChIInChI=1S/C26H38N4O2/c1-6-8-12-24(21(3)28-16-7-2)20-30(5)25(32)15-14-22-18-23(13-10-9-11-17-31)26(27-4)29-19-22/h6-8,14-15,17-19,28H,2,9-13,16,20H2,1,3-5H3,(H,27,29)/b8-6-,15-14+,24-21+
InChIKeyYSZRNXWJPJPAKD-GEWPSELYSA-N
XLogP4.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide (CID 142942558) is (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide is C=CCN/C(C)=C(\C/C=C\C)CN(C)C(=O)/C=C/c1cnc(NC)c(CCCCC=O)c1.
What is the InChIKey of (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide?
The InChIKey is YSZRNXWJPJPAKD-GEWPSELYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-6-8-12-24(21(3)28-16-7-2)20-30(5)25(32)15-14-22-18-23(13-10-9-11-17-31)26(27-4)29-19-22/h6-8,14-15,17-19,28H,2,9-13,16,20H2,1,3-5H3,(H,27,29)/b8-6-,15-14+,24-21+.
What are the key properties of (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide?
(E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide has a molecular weight of 438.62 g/mol, XLogP of 4.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[6-(methylamino)-5-(5-oxopentyl)-3-pyridinyl]-N-[(Z,2E)-2-[1-(prop-2-enylamino)ethylidene]hex-4-enyl]prop-2-enamide is sourced from PubChem (CID 142942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).