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

C27H34Cl2N8O4 — CID 11996564

IUPACmethyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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(CO)o3)nc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34Cl2N8O4/c1-3-18-14-36(25-23(29)31-21(24(30)32-25)26-34-33-20(15-38)41-26)12-13-37(18)19-8-10-35(11-9-19)22(27(39)40-2)16-4-6-17(28)7-5-16/h4-7,18-19,22,38H,3,8-15H2,1-2H3,(H2,30,32)/t18-,22+/m0/s1
InChIKeyBTWUVVJCIVGZJM-PGRDOPGGSA-N
MW605.53 g/mol
LogP3.19
Rot. Bonds8

About methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 11996564) has the molecular formula C27H34Cl2N8O4 and a molecular weight of 605.53 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID11996564
Molecular FormulaC27H34Cl2N8O4
Molecular Weight605.53 g/mol
Exact Mass604.21
IUPAC Namemethyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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(CO)o3)nc2Cl)CCN1C1CCN([C@@H](C(=O)OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34Cl2N8O4/c1-3-18-14-36(25-23(29)31-21(24(30)32-25)26-34-33-20(15-38)41-26)12-13-37(18)19-8-10-35(11-9-19)22(27(39)40-2)16-4-6-17(28)7-5-16/h4-7,18-19,22,38H,3,8-15H2,1-2H3,(H2,30,32)/t18-,22+/m0/s1
InChIKeyBTWUVVJCIVGZJM-PGRDOPGGSA-N
XLogP3.19
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (CID 11996564) is methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)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-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is BTWUVVJCIVGZJM-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H34Cl2N8O4/c1-3-18-14-36(25-23(29)31-21(24(30)32-25)26-34-33-20(15-38)41-26)12-13-37(18)19-8-10-35(11-9-19)22(27(39)40-2)16-4-6-17(28)7-5-16/h4-7,18-19,22,38H,3,8-15H2,1-2H3,(H2,30,32)/t18-,22+/m0/s1.
What are the key properties of methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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 605.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(2S)-4-[6-amino-3-chloro-5-[5-(hydroxymethyl)-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 11996564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).