methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C18H28N4O2 — CID 59242276

IUPACmethyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)CN(C)CC2CCCC2)cn1
InChIInChI=1S/C18H28N4O2/c1-14(12-22(2)13-15-6-4-5-7-15)21-17-11-19-16(10-20-17)8-9-18(23)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)/b9-8+/t14-/m1/s1
InChIKeyJQWLIJDWXVQBDP-MYSGNRETSA-N
MW332.45 g/mol
LogP2.59
Rot. Bonds8

About methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242276) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242276
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)CN(C)CC2CCCC2)cn1
InChIInChI=1S/C18H28N4O2/c1-14(12-22(2)13-15-6-4-5-7-15)21-17-11-19-16(10-20-17)8-9-18(23)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)/b9-8+/t14-/m1/s1
InChIKeyJQWLIJDWXVQBDP-MYSGNRETSA-N
XLogP2.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]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 methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242276) is methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@H](C)CN(C)CC2CCCC2)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is JQWLIJDWXVQBDP-MYSGNRETSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(12-22(2)13-15-6-4-5-7-15)21-17-11-19-16(10-20-17)8-9-18(23)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,20,21)/b9-8+/t14-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 332.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-1-[cyclopentylmethyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).