4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine

C58H110N12O — CID 146177091

IUPAC4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine
SMILESCC(CC(CC(C(C(C)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCN(C)CC2)CC1)N1CCC(N2CCOCC2)CC1)N1CCC(C2CCNCC2)CC1)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C58H110N12O/c1-47(63-25-9-52(10-26-63)50-7-23-61(3)24-8-50)45-56(65-27-11-51(12-28-65)49-5-19-59-20-6-49)46-57(69-31-15-55(16-32-69)68-41-43-71-44-42-68)58(70-33-17-54(18-34-70)67-39-37-62(4)38-40-67)48(2)64-29-13-53(14-30-64)66-35-21-60-22-36-66/h47-60H,5-46H2,1-4H3
InChIKeyZDCXWJYRMSYYCV-UHFFFAOYSA-N
MW991.60 g/mol
LogP4.29
Rot. Bonds16

About 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine

4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine (PubChem CID 146177091) has the molecular formula C58H110N12O and a molecular weight of 991.60 g/mol. Its IUPAC name is 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine
PubChem CID146177091
Molecular FormulaC58H110N12O
Molecular Weight991.60 g/mol
Exact Mass990.89
IUPAC Name4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine
SMILESCC(CC(CC(C(C(C)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCN(C)CC2)CC1)N1CCC(N2CCOCC2)CC1)N1CCC(C2CCNCC2)CC1)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C58H110N12O/c1-47(63-25-9-52(10-26-63)50-7-23-61(3)24-8-50)45-56(65-27-11-51(12-28-65)49-5-19-59-20-6-49)46-57(69-31-15-55(16-32-69)68-41-43-71-44-42-68)58(70-33-17-54(18-34-70)67-39-37-62(4)38-40-67)48(2)64-29-13-53(14-30-64)66-35-21-60-22-36-66/h47-60H,5-46H2,1-4H3
InChIKeyZDCXWJYRMSYYCV-UHFFFAOYSA-N
XLogP4.29
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine?
The IUPAC name of 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine (CID 146177091) is 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine.
What is the SMILES notation for 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine?
The canonical SMILES for 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine is CC(CC(CC(C(C(C)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCN(C)CC2)CC1)N1CCC(N2CCOCC2)CC1)N1CCC(C2CCNCC2)CC1)N1CCC(C2CCN(C)CC2)CC1.
What is the InChIKey of 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine?
The InChIKey is ZDCXWJYRMSYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110N12O/c1-47(63-25-9-52(10-26-63)50-7-23-61(3)24-8-50)45-56(65-27-11-51(12-28-65)49-5-19-59-20-6-49)46-57(69-31-15-55(16-32-69)68-41-43-71-44-42-68)58(70-33-17-54(18-34-70)67-39-37-62(4)38-40-67)48(2)64-29-13-53(14-30-64)66-35-21-60-22-36-66/h47-60H,5-46H2,1-4H3.
What are the key properties of 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine?
4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine has a molecular weight of 991.60 g/mol, XLogP of 4.29, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-8-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(4-piperazin-1-ylpiperidin-1-yl)-6-(4-piperidin-4-ylpiperidin-1-yl)nonan-4-yl]piperidin-4-yl]morpholine is sourced from PubChem (CID 146177091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).