4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one

C39H72N4O2 — CID 154965482

IUPAC4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one
SMILESCC(C)N1CCC(CCCC2CCN(CCC(=O)N3CCC(CCCC4CCN(C(=O)CCC(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H72N4O2/c1-32(2)41-26-15-34(16-27-41)9-6-8-33-13-23-40(24-14-33)25-21-38(45)43-30-19-36(20-31-43)11-7-10-35-17-28-42(29-18-35)37(44)12-22-39(3,4)5/h32-36H,6-31H2,1-5H3
InChIKeyLQISQRIGJDQTSX-UHFFFAOYSA-N
MW629.03 g/mol
LogP7.85
Rot. Bonds14

About 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one

4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one (PubChem CID 154965482) has the molecular formula C39H72N4O2 and a molecular weight of 629.03 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one
PubChem CID154965482
Molecular FormulaC39H72N4O2
Molecular Weight629.03 g/mol
Exact Mass628.57
IUPAC Name4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one
SMILESCC(C)N1CCC(CCCC2CCN(CCC(=O)N3CCC(CCCC4CCN(C(=O)CCC(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H72N4O2/c1-32(2)41-26-15-34(16-27-41)9-6-8-33-13-23-40(24-14-33)25-21-38(45)43-30-19-36(20-31-43)11-7-10-35-17-28-42(29-18-35)37(44)12-22-39(3,4)5/h32-36H,6-31H2,1-5H3
InChIKeyLQISQRIGJDQTSX-UHFFFAOYSA-N
XLogP7.85
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one (CID 154965482) is 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one is CC(C)N1CCC(CCCC2CCN(CCC(=O)N3CCC(CCCC4CCN(C(=O)CCC(C)(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?
The InChIKey is LQISQRIGJDQTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N4O2/c1-32(2)41-26-15-34(16-27-41)9-6-8-33-13-23-40(24-14-33)25-21-38(45)43-30-19-36(20-31-43)11-7-10-35-17-28-42(29-18-35)37(44)12-22-39(3,4)5/h32-36H,6-31H2,1-5H3.
What are the key properties of 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?
4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one has a molecular weight of 629.03 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[3-[1-[3-[4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 154965482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).