4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol

C18H22Cl2N4O2 — CID 139309361

IUPAC4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
SMILESCc1nc(N2CCC(O)(CN)CC2)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C18H22Cl2N4O2/c1-11-16(12-3-2-4-13(19)15(12)20)23-14(9-25)17(22-11)24-7-5-18(26,10-21)6-8-24/h2-4,25-26H,5-10,21H2,1H3
InChIKeyRGRSQEFFZSXKCU-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.54
Rot. Bonds4

About 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol

4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol (PubChem CID 139309361) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
PubChem CID139309361
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
SMILESCc1nc(N2CCC(O)(CN)CC2)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C18H22Cl2N4O2/c1-11-16(12-3-2-4-13(19)15(12)20)23-14(9-25)17(22-11)24-7-5-18(26,10-21)6-8-24/h2-4,25-26H,5-10,21H2,1H3
InChIKeyRGRSQEFFZSXKCU-UHFFFAOYSA-N
XLogP2.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol?
The IUPAC name of 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol (CID 139309361) is 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol is Cc1nc(N2CCC(O)(CN)CC2)c(CO)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol?
The InChIKey is RGRSQEFFZSXKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-11-16(12-3-2-4-13(19)15(12)20)23-14(9-25)17(22-11)24-7-5-18(26,10-21)6-8-24/h2-4,25-26H,5-10,21H2,1H3.
What are the key properties of 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol?
4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol has a molecular weight of 397.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol is sourced from PubChem (CID 139309361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).