1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one

C31H56N4O2 — CID 90441074

IUPAC1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(C4CCN(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H56N4O2/c1-3-5-30(36)34-22-8-26(9-23-34)6-4-7-27-10-24-35(25-11-27)31(37)16-21-33-19-14-29(15-20-33)28-12-17-32(2)18-13-28/h26-29H,3-25H2,1-2H3
InChIKeyXETWWHFOKMXBKF-UHFFFAOYSA-N
MW516.82 g/mol
LogP4.88
Rot. Bonds10

About 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one

1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (PubChem CID 90441074) has the molecular formula C31H56N4O2 and a molecular weight of 516.82 g/mol. Its IUPAC name is 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
PubChem CID90441074
Molecular FormulaC31H56N4O2
Molecular Weight516.82 g/mol
Exact Mass516.44
IUPAC Name1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(C4CCN(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H56N4O2/c1-3-5-30(36)34-22-8-26(9-23-34)6-4-7-27-10-24-35(25-11-27)31(37)16-21-33-19-14-29(15-20-33)28-12-17-32(2)18-13-28/h26-29H,3-25H2,1-2H3
InChIKeyXETWWHFOKMXBKF-UHFFFAOYSA-N
XLogP4.88
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (CID 90441074) is 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(C4CCN(C)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The InChIKey is XETWWHFOKMXBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N4O2/c1-3-5-30(36)34-22-8-26(9-23-34)6-4-7-27-10-24-35(25-11-27)31(37)16-21-33-19-14-29(15-20-33)28-12-17-32(2)18-13-28/h26-29H,3-25H2,1-2H3.
What are the key properties of 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one has a molecular weight of 516.82 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-[3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90441074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).