ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

C22H28N4O2 — CID 90867370

IUPACethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(Cc3ccc(C)cc3)C2)cn1
InChIInChI=1S/C22H28N4O2/c1-3-28-22(27)11-10-19-13-24-21(14-23-19)25-20-5-4-12-26(16-20)15-18-8-6-17(2)7-9-18/h6-11,13-14,20H,3-5,12,15-16H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyHAUCGPBXJTZKNE-HXUWFJFHSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds7

About ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate

ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 90867370) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID90867370
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Nameethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(Cc3ccc(C)cc3)C2)cn1
InChIInChI=1S/C22H28N4O2/c1-3-28-22(27)11-10-19-13-24-21(14-23-19)25-20-5-4-12-26(16-20)15-18-8-6-17(2)7-9-18/h6-11,13-14,20H,3-5,12,15-16H2,1-2H3,(H,24,25)/t20-/m1/s1
InChIKeyHAUCGPBXJTZKNE-HXUWFJFHSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127
ethyl (E)-3-[5-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500534
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87636671
N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124805
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
(E)-3-[5-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 69340376

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 90867370) is ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is CCOC(=O)C=Cc1cnc(N[C@@H]2CCCN(Cc3ccc(C)cc3)C2)cn1.
What is the InChIKey of ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is HAUCGPBXJTZKNE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-28-22(27)11-10-19-13-24-21(14-23-19)25-20-5-4-12-26(16-20)15-18-8-6-17(2)7-9-18/h6-11,13-14,20H,3-5,12,15-16H2,1-2H3,(H,24,25)/t20-/m1/s1.
What are the key properties of ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate?
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 380.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 90867370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).