methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate

C20H27Cl2N5O5 — CID 86655013

IUPACmethyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)nc1Cl
InChIInChI=1S/C20H27Cl2N5O5/c1-12(2)31-20(29)27-10-6-14(7-11-27)32-25-13-4-8-26(9-5-13)18-17(22)23-15(16(21)24-18)19(28)30-3/h12,14H,4-11H2,1-3H3
InChIKeyVNUUIINRKBYDJO-UHFFFAOYSA-N
MW488.37 g/mol
LogP3.55
Rot. Bonds5

About methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate

methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate (PubChem CID 86655013) has the molecular formula C20H27Cl2N5O5 and a molecular weight of 488.37 g/mol. Its IUPAC name is methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate
PubChem CID86655013
Molecular FormulaC20H27Cl2N5O5
Molecular Weight488.37 g/mol
Exact Mass487.14
IUPAC Namemethyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)nc1Cl
InChIInChI=1S/C20H27Cl2N5O5/c1-12(2)31-20(29)27-10-6-14(7-11-27)32-25-13-4-8-26(9-5-13)18-17(22)23-15(16(21)24-18)19(28)30-3/h12,14H,4-11H2,1-3H3
InChIKeyVNUUIINRKBYDJO-UHFFFAOYSA-N
XLogP3.55
TPSA106.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 58333589
propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 76764749
molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 159205040
propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 87350040
propan-2-yl 4-(4-chloro-5-methoxypyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 91129742
propan-2-yl 4-[(6-chloro-5-methoxy-1-methyl-2H-pyrimidin-4-yl)oxy]piperidine-1-carboxylate
CID 154553002
propan-2-yl 4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]piperidine-1-carboxylate
CID 71913744
methyl 3-amino-6-chloro-5-piperazin-1-ylpyrazine-2-carboxylate;hydrochloride
CID 90674683
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
methyl 4-chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 113234215
propan-2-yl 4-propan-2-ylazepane-1-carboxylate
CID 116656252

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate (CID 86655013) is methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)nc1Cl.
What is the InChIKey of methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is VNUUIINRKBYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N5O5/c1-12(2)31-20(29)27-10-6-14(7-11-27)32-25-13-4-8-26(9-5-13)18-17(22)23-15(16(21)24-18)19(28)30-3/h12,14H,4-11H2,1-3H3.
What are the key properties of methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate?
methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 488.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 86655013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).