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

C18H26N4O3 — CID 59242294

IUPACmethyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)C(=O)NCC2CCCCC2)cn1
InChIInChI=1S/C18H26N4O3/c1-13(18(24)21-10-14-6-4-3-5-7-14)22-16-12-19-15(11-20-16)8-9-17(23)25-2/h8-9,11-14H,3-7,10H2,1-2H3,(H,20,22)(H,21,24)/b9-8+/t13-/m1/s1
InChIKeyAGFQOALVPPTMJT-MMQHEFTJSA-N
MW346.43 g/mol
LogP2.16
Rot. Bonds7

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

methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242294) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242294
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)C(=O)NCC2CCCCC2)cn1
InChIInChI=1S/C18H26N4O3/c1-13(18(24)21-10-14-6-4-3-5-7-14)22-16-12-19-15(11-20-16)8-9-17(23)25-2/h8-9,11-14H,3-7,10H2,1-2H3,(H,20,22)(H,21,24)/b9-8+/t13-/m1/s1
InChIKeyAGFQOALVPPTMJT-MMQHEFTJSA-N
XLogP2.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242294) is methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@H](C)C(=O)NCC2CCCCC2)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is AGFQOALVPPTMJT-MMQHEFTJSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13(18(24)21-10-14-6-4-3-5-7-14)22-16-12-19-15(11-20-16)8-9-17(23)25-2/h8-9,11-14H,3-7,10H2,1-2H3,(H,20,22)(H,21,24)/b9-8+/t13-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).