ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate

C27H31N3O2 — CID 135364945

IUPACethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
SMILESCCOC(=O)C(CC1CCCC1)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C27H31N3O2/c1-2-32-27(31)24(18-21-13-9-10-14-21)30-26-23(17-20-11-5-3-6-12-20)29-25(19-28-26)22-15-7-4-8-16-22/h3-8,11-12,15-16,19,21,24H,2,9-10,13-14,17-18H2,1H3,(H,28,30)
InChIKeyIOCMJUAMMPQTPX-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.66
Rot. Bonds9

About ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate

ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate (PubChem CID 135364945) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
PubChem CID135364945
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Nameethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate
SMILESCCOC(=O)C(CC1CCCC1)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1
InChIInChI=1S/C27H31N3O2/c1-2-32-27(31)24(18-21-13-9-10-14-21)30-26-23(17-20-11-5-3-6-12-20)29-25(19-28-26)22-15-7-4-8-16-22/h3-8,11-12,15-16,19,21,24H,2,9-10,13-14,17-18H2,1H3,(H,28,30)
InChIKeyIOCMJUAMMPQTPX-UHFFFAOYSA-N
XLogP5.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate?
The IUPAC name of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate (CID 135364945) is ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate.
What is the SMILES notation for ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate?
The canonical SMILES for ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate is CCOC(=O)C(CC1CCCC1)Nc1ncc(-c2ccccc2)nc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate?
The InChIKey is IOCMJUAMMPQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-2-32-27(31)24(18-21-13-9-10-14-21)30-26-23(17-20-11-5-3-6-12-20)29-25(19-28-26)22-15-7-4-8-16-22/h3-8,11-12,15-16,19,21,24H,2,9-10,13-14,17-18H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate?
ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate has a molecular weight of 429.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-3-cyclopentylpropanoate is sourced from PubChem (CID 135364945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).