5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one

C23H31N5O2 — CID 172936805

IUPAC5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one
SMILESC=C/C(=N\Nc1ccc(=O)n(CC(C)C)c1)c1cnc(NC2CCOCC2)cc1C
InChIInChI=1S/C23H31N5O2/c1-5-21(27-26-19-6-7-23(29)28(15-19)14-16(2)3)20-13-24-22(12-17(20)4)25-18-8-10-30-11-9-18/h5-7,12-13,15-16,18,26H,1,8-11,14H2,2-4H3,(H,24,25)/b27-21+
InChIKeyJSBHZHUJFNJSBQ-SZXQPVLSSA-N
MW409.53 g/mol
LogP3.80
Rot. Bonds8

About 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one

5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one (PubChem CID 172936805) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one.

Molecular Properties

Compound Name5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one
PubChem CID172936805
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one
SMILESC=C/C(=N\Nc1ccc(=O)n(CC(C)C)c1)c1cnc(NC2CCOCC2)cc1C
InChIInChI=1S/C23H31N5O2/c1-5-21(27-26-19-6-7-23(29)28(15-19)14-16(2)3)20-13-24-22(12-17(20)4)25-18-8-10-30-11-9-18/h5-7,12-13,15-16,18,26H,1,8-11,14H2,2-4H3,(H,24,25)/b27-21+
InChIKeyJSBHZHUJFNJSBQ-SZXQPVLSSA-N
XLogP3.80
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one?
The IUPAC name of 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one (CID 172936805) is 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one.
What is the SMILES notation for 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one?
The canonical SMILES for 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one is C=C/C(=N\Nc1ccc(=O)n(CC(C)C)c1)c1cnc(NC2CCOCC2)cc1C.
What is the InChIKey of 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one?
The InChIKey is JSBHZHUJFNJSBQ-SZXQPVLSSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-21(27-26-19-6-7-23(29)28(15-19)14-16(2)3)20-13-24-22(12-17(20)4)25-18-8-10-30-11-9-18/h5-7,12-13,15-16,18,26H,1,8-11,14H2,2-4H3,(H,24,25)/b27-21+.
What are the key properties of 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one?
5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one has a molecular weight of 409.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[1-[4-methyl-6-(oxan-4-ylamino)-3-pyridinyl]prop-2-enylidene]hydrazinyl]-1-(2-methylpropyl)pyridin-2-one is sourced from PubChem (CID 172936805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).