methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate

C26H25N3O4 — CID 69246088

IUPACmethyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(CCc2ccccn2)NC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O4/c1-33-24(30)17-12-19-10-13-20(14-11-19)23(16-15-22-9-5-6-18-27-22)28-26(32)29-25(31)21-7-3-2-4-8-21/h2-14,17-18,23H,15-16H2,1H3,(H2,28,29,31,32)
InChIKeyKVTDCBSONUVRCK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.08
Rot. Bonds8

About methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate

methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate (PubChem CID 69246088) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate
PubChem CID69246088
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namemethyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(CCc2ccccn2)NC(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O4/c1-33-24(30)17-12-19-10-13-20(14-11-19)23(16-15-22-9-5-6-18-27-22)28-26(32)29-25(31)21-7-3-2-4-8-21/h2-14,17-18,23H,15-16H2,1H3,(H2,28,29,31,32)
InChIKeyKVTDCBSONUVRCK-UHFFFAOYSA-N
XLogP4.08
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate (CID 69246088) is methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(CCc2ccccn2)NC(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate?
The InChIKey is KVTDCBSONUVRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-33-24(30)17-12-19-10-13-20(14-11-19)23(16-15-22-9-5-6-18-27-22)28-26(32)29-25(31)21-7-3-2-4-8-21/h2-14,17-18,23H,15-16H2,1H3,(H2,28,29,31,32).
What are the key properties of methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate?
methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate has a molecular weight of 443.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(benzoylcarbamoylamino)-3-pyridin-2-ylpropyl]phenyl]prop-2-enoate is sourced from PubChem (CID 69246088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).