ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate

About ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate

ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate (PubChem CID 10430059) has the molecular formula C24H28N2O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Name	ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate
PubChem CID	10430059
Molecular Formula	C24H28N2O2
Molecular Weight	383.54 g/mol
Exact Mass	383.26
IUPAC Name	ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate
SMILES	[2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1/C(=C/CN1CCCC1)c1cccc(/C=C/C(=O)OCC)n1
InChI	InChI=1S/C24H28N2O2/c1-3-28-24(27)14-13-21-7-6-8-23(25-21)22(15-18-26-16-4-5-17-26)20-11-9-19(2)10-12-20/h6-15H,3-5,16-18H2,1-2H3/b14-13+,22-15-/i2D3,9D,10D,11D,12D
InChIKey	JETYBFNNMDTNOW-NEICVCIKSA-N
XLogP	4.49
TPSA	42.43 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate (CID 10430059) is ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1/C(=C/CN1CCCC1)c1cccc(/C=C/C(=O)OCC)n1.

What is the InChIKey of ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate?

The InChIKey is JETYBFNNMDTNOW-NEICVCIKSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-3-28-24(27)14-13-21-7-6-8-23(25-21)22(15-18-26-16-4-5-17-26)20-11-9-19(2)10-12-20/h6-15H,3-5,16-18H2,1-2H3/b14-13+,22-15-/i2D3,9D,10D,11D,12D.

What are the key properties of ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate?

ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 383.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[6-[(Z)-3-pyrrolidin-1-yl-1-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]prop-1-enyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 10430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).