methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate

C27H34Cl2N8O3 — CID 11997035

IUPACmethyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34Cl2N8O3/c1-4-19-15-36(25-23(29)31-21(24(30)32-25)26-34-33-16(2)40-26)13-14-37(19)20-9-11-35(12-10-20)22(27(38)39-3)17-5-7-18(28)8-6-17/h5-8,19-20,22H,4,9-15H2,1-3H3,(H2,30,32)/t19-,22+/m0/s1
InChIKeyJMHCIEVJKMYMLD-SIKLNZKXSA-N
MW589.53 g/mol
LogP4.00
Rot. Bonds7

About methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate

methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 11997035) has the molecular formula C27H34Cl2N8O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID11997035
Molecular FormulaC27H34Cl2N8O3
Molecular Weight589.53 g/mol
Exact Mass588.21
IUPAC Namemethyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34Cl2N8O3/c1-4-19-15-36(25-23(29)31-21(24(30)32-25)26-34-33-16(2)40-26)13-14-37(19)20-9-11-35(12-10-20)22(27(38)39-3)17-5-7-18(28)8-6-17/h5-8,19-20,22H,4,9-15H2,1-3H3,(H2,30,32)/t19-,22+/m0/s1
InChIKeyJMHCIEVJKMYMLD-SIKLNZKXSA-N
XLogP4.00
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (CID 11997035) is methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate is CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is JMHCIEVJKMYMLD-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H34Cl2N8O3/c1-4-19-15-36(25-23(29)31-21(24(30)32-25)26-34-33-16(2)40-26)13-14-37(19)20-9-11-35(12-10-20)22(27(38)39-3)17-5-7-18(28)8-6-17/h5-8,19-20,22H,4,9-15H2,1-3H3,(H2,30,32)/t19-,22+/m0/s1.
What are the key properties of methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 589.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 11997035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).