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

C34H62N4O2 — CID 90441081

IUPAC1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCN(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C34H62N4O2/c1-3-6-33(39)37-25-15-31(16-26-37)9-5-10-32-17-27-38(28-18-32)34(40)19-24-36-22-13-30(14-23-36)8-4-7-29-11-20-35(2)21-12-29/h29-32H,3-28H2,1-2H3
InChIKeyYBEVHNMQFPUUJL-UHFFFAOYSA-N
MW558.90 g/mol
LogP6.05
Rot. Bonds13

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

1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (PubChem CID 90441081) has the molecular formula C34H62N4O2 and a molecular weight of 558.90 g/mol. Its IUPAC name is 1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
PubChem CID90441081
Molecular FormulaC34H62N4O2
Molecular Weight558.90 g/mol
Exact Mass558.49
IUPAC Name1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCN(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C34H62N4O2/c1-3-6-33(39)37-25-15-31(16-26-37)9-5-10-32-17-27-38(28-18-32)34(40)19-24-36-22-13-30(14-23-36)8-4-7-29-11-20-35(2)21-12-29/h29-32H,3-28H2,1-2H3
InChIKeyYBEVHNMQFPUUJL-UHFFFAOYSA-N
XLogP6.05
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]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-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one (CID 90441081) is 1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]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-(1-methylpiperidin-4-yl)propyl]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-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCN(C)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
The InChIKey is YBEVHNMQFPUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N4O2/c1-3-6-33(39)37-25-15-31(16-26-37)9-5-10-32-17-27-38(28-18-32)34(40)19-24-36-22-13-30(14-23-36)8-4-7-29-11-20-35(2)21-12-29/h29-32H,3-28H2,1-2H3.
What are the key properties of 1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one?
1-[4-[3-[1-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one has a molecular weight of 558.90 g/mol, XLogP of 6.05, 13 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-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90441081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).