tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate

C27H33N3O3 — CID 44817761

About tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate (PubChem CID 44817761) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
• PubChem CID: 44817761
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
• SMILES: CN1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)OC(C)(C)C)nc3)cc2)CC1
• InChI: InChI=1S/C27H33N3O3/c1-27(2,3)33-26(32)14-12-24-11-7-21(19-28-24)8-13-25(31)23-9-5-22(6-10-23)20-30-17-15-29(4)16-18-30/h5-14,19H,15-18,20H2,1-4H3/b13-8+,14-12+
• InChIKey: AOEHTNKKSLZKIZ-LMLHBTEYSA-N
• XLogP: 4.08
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate (CID 44817761) is tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate is CN1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)OC(C)(C)C)nc3)cc2)CC1.

What is the InChIKey of tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate?

The InChIKey is AOEHTNKKSLZKIZ-LMLHBTEYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-27(2,3)33-26(32)14-12-24-11-7-21(19-28-24)8-13-25(31)23-9-5-22(6-10-23)20-30-17-15-29(4)16-18-30/h5-14,19H,15-18,20H2,1-4H3/b13-8+,14-12+.

What are the key properties of tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate?

tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 447.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 44817761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).