methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

C22H28N4O2 — CID 67129348

IUPACmethyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(CCCc3ccccc3)C2)cn1
InChIInChI=1S/C22H28N4O2/c1-28-22(27)12-11-19-15-24-21(16-23-19)25-20-10-6-14-26(17-20)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15-16,20H,5-6,9-10,13-14,17H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyLYQCGRCXNIBJEY-HXUWFJFHSA-N
MW380.49 g/mol
LogP3.17
Rot. Bonds8

About methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 67129348) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID67129348
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namemethyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(CCCc3ccccc3)C2)cn1
InChIInChI=1S/C22H28N4O2/c1-28-22(27)12-11-19-15-24-21(16-23-19)25-20-10-6-14-26(17-20)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15-16,20H,5-6,9-10,13-14,17H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyLYQCGRCXNIBJEY-HXUWFJFHSA-N
XLogP3.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Related Compounds

(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
methyl 3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90741378
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
N-hydroxy-3-[5-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136501071
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684
3-[5-[[(3R)-1-[2-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500534

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 67129348) is methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)C=Cc1cnc(N[C@@H]2CCCN(CCCc3ccccc3)C2)cn1.
What is the InChIKey of methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is LYQCGRCXNIBJEY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-22(27)12-11-19-15-24-21(16-23-19)25-20-10-6-14-26(17-20)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15-16,20H,5-6,9-10,13-14,17H2,1H3,(H,24,25)/t20-/m1/s1.
What are the key properties of methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 380.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 67129348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).