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

C34H61N3O2 — CID 90442247

IUPAC1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCCCC4)CC3)CC2)CC1
InChIInChI=1S/C34H61N3O2/c1-2-8-33(38)36-25-17-31(18-26-36)13-7-14-32-19-27-37(28-20-32)34(39)21-24-35-22-15-30(16-23-35)12-6-11-29-9-4-3-5-10-29/h29-32H,2-28H2,1H3
InChIKeyMFJIEYIUYIBVKT-UHFFFAOYSA-N
MW543.88 g/mol
LogP7.29
Rot. Bonds13

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

1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (PubChem CID 90442247) has the molecular formula C34H61N3O2 and a molecular weight of 543.88 g/mol. Its IUPAC name is 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
PubChem CID90442247
Molecular FormulaC34H61N3O2
Molecular Weight543.88 g/mol
Exact Mass543.48
IUPAC Name1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCCCC4)CC3)CC2)CC1
InChIInChI=1S/C34H61N3O2/c1-2-8-33(38)36-25-17-31(18-26-36)13-7-14-32-19-27-37(28-20-32)34(39)21-24-35-22-15-30(16-23-35)12-6-11-29-9-4-3-5-10-29/h29-32H,2-28H2,1H3
InChIKeyMFJIEYIUYIBVKT-UHFFFAOYSA-N
XLogP7.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.88
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (CID 90442247) is 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)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-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCCCC4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The InChIKey is MFJIEYIUYIBVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O2/c1-2-8-33(38)36-25-17-31(18-26-36)13-7-14-32-19-27-37(28-20-32)34(39)21-24-35-22-15-30(16-23-35)12-6-11-29-9-4-3-5-10-29/h29-32H,2-28H2,1H3.
What are the key properties of 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one has a molecular weight of 543.88 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-[3-[4-(3-cyclohexylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90442247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).