1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one

C40H74N4O2 — CID 166720111

IUPAC1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one
SMILESCCC(C)N1CCC(CCCC2CCN(CCC(=O)N3CCC(CCCC4CCN(C(=O)CCC(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C40H74N4O2/c1-6-33(2)42-27-16-35(17-28-42)10-7-9-34-14-24-41(25-15-34)26-22-39(46)44-31-20-37(21-32-44)12-8-11-36-18-29-43(30-19-36)38(45)13-23-40(3,4)5/h33-37H,6-32H2,1-5H3
InChIKeyWSVVMBCCAUSVDZ-UHFFFAOYSA-N
MW643.06 g/mol
LogP8.24
Rot. Bonds15

About 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one

1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 166720111) has the molecular formula C40H74N4O2 and a molecular weight of 643.06 g/mol. Its IUPAC name is 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID166720111
Molecular FormulaC40H74N4O2
Molecular Weight643.06 g/mol
Exact Mass642.58
IUPAC Name1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one
SMILESCCC(C)N1CCC(CCCC2CCN(CCC(=O)N3CCC(CCCC4CCN(C(=O)CCC(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C40H74N4O2/c1-6-33(2)42-27-16-35(17-28-42)10-7-9-34-14-24-41(25-15-34)26-22-39(46)44-31-20-37(21-32-44)12-8-11-36-18-29-43(30-19-36)38(45)13-23-40(3,4)5/h33-37H,6-32H2,1-5H3
InChIKeyWSVVMBCCAUSVDZ-UHFFFAOYSA-N
XLogP8.24
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.06
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-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-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one (CID 166720111) is 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one is CCC(C)N1CCC(CCCC2CCN(CCC(=O)N3CCC(CCCC4CCN(C(=O)CCC(C)(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is WSVVMBCCAUSVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N4O2/c1-6-33(2)42-27-16-35(17-28-42)10-7-9-34-14-24-41(25-15-34)26-22-39(46)44-31-20-37(21-32-44)12-8-11-36-18-29-43(30-19-36)38(45)13-23-40(3,4)5/h33-37H,6-32H2,1-5H3.
What are the key properties of 1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one?
1-[4-[3-[1-[3-[4-[3-(1-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 643.06 g/mol, XLogP of 8.24, 15 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-butan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 166720111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).