methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate

C29H39ClN8O3 — CID 58768032

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN(C(C(=O)OC)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C29H39ClN8O3/c1-5-22-18-37(26-19(3)33-24(17-32-26)27-34-35-29(41-27)31-6-2)15-16-38(22)23-11-13-36(14-12-23)25(28(39)40-4)20-7-9-21(30)10-8-20/h7-10,17,22-23,25H,5-6,11-16,18H2,1-4H3,(H,31,35)/t22-,25?/m0/s1
InChIKeyWWJPHDTZPVESGY-XADRRFQNSA-N
MW583.14 g/mol
LogP4.20
Rot. Bonds9

About methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 58768032) has the molecular formula C29H39ClN8O3 and a molecular weight of 583.14 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID58768032
Molecular FormulaC29H39ClN8O3
Molecular Weight583.14 g/mol
Exact Mass582.28
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCNc1nnc(-c2cnc(N3CCN(C4CCN(C(C(=O)OC)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C29H39ClN8O3/c1-5-22-18-37(26-19(3)33-24(17-32-26)27-34-35-29(41-27)31-6-2)15-16-38(22)23-11-13-36(14-12-23)25(28(39)40-4)20-7-9-21(30)10-8-20/h7-10,17,22-23,25H,5-6,11-16,18H2,1-4H3,(H,31,35)/t22-,25?/m0/s1
InChIKeyWWJPHDTZPVESGY-XADRRFQNSA-N
XLogP4.20
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.14
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate (CID 58768032) is methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate is CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(C(=O)OC)c5ccc(Cl)cc5)CC4)[C@@H](CC)C3)c(C)n2)o1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is WWJPHDTZPVESGY-XADRRFQNSA-N. The full InChI is InChI=1S/C29H39ClN8O3/c1-5-22-18-37(26-19(3)33-24(17-32-26)27-34-35-29(41-27)31-6-2)15-16-38(22)23-11-13-36(14-12-23)25(28(39)40-4)20-7-9-21(30)10-8-20/h7-10,17,22-23,25H,5-6,11-16,18H2,1-4H3,(H,31,35)/t22-,25?/m0/s1.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 583.14 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[(2S)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 58768032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).