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

IUPACtert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
SMILESCN1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)OC(C)(C)C)nc3)cc2)CC1
InChIInChI=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+
InChIKeyAOEHTNKKSLZKIZ-LMLHBTEYSA-N
MW447.58 g/mol
LogP4.08
Rot. Bonds7

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 Nametert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
PubChem CID44817761
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nametert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
SMILESCN1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)OC(C)(C)C)nc3)cc2)CC1
InChIInChI=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+
InChIKeyAOEHTNKKSLZKIZ-LMLHBTEYSA-N
XLogP4.08
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).