2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one

C39H72N4O2 — CID 170221464

IUPAC2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(CCCN2CCC(C(C)CCC(C)N3CCC(CCC4CCN(C(=O)C(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H72N4O2/c1-30(2)38(44)42-26-15-34(16-27-42)8-7-21-40-22-19-37(20-23-40)32(5)9-10-33(6)41-24-13-35(14-25-41)11-12-36-17-28-43(29-18-36)39(45)31(3)4/h30-37H,7-29H2,1-6H3
InChIKeyVEEAGKJDVSPKHH-UHFFFAOYSA-N
MW629.03 g/mol
LogP7.56
Rot. Bonds14

About 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one (PubChem CID 170221464) has the molecular formula C39H72N4O2 and a molecular weight of 629.03 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
PubChem CID170221464
Molecular FormulaC39H72N4O2
Molecular Weight629.03 g/mol
Exact Mass628.57
IUPAC Name2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(CCCN2CCC(C(C)CCC(C)N3CCC(CCC4CCN(C(=O)C(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C39H72N4O2/c1-30(2)38(44)42-26-15-34(16-27-42)8-7-21-40-22-19-37(20-23-40)32(5)9-10-33(6)41-24-13-35(14-25-41)11-12-36-17-28-43(29-18-36)39(45)31(3)4/h30-37H,7-29H2,1-6H3
InChIKeyVEEAGKJDVSPKHH-UHFFFAOYSA-N
XLogP7.56
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 ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one (CID 170221464) is 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(CCCN2CCC(C(C)CCC(C)N3CCC(CCC4CCN(C(=O)C(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?
The InChIKey is VEEAGKJDVSPKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N4O2/c1-30(2)38(44)42-26-15-34(16-27-42)8-7-21-40-22-19-37(20-23-40)32(5)9-10-33(6)41-24-13-35(14-25-41)11-12-36-17-28-43(29-18-36)39(45)31(3)4/h30-37H,7-29H2,1-6H3.
What are the key properties of 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one has a molecular weight of 629.03 g/mol, XLogP of 7.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-[4-[5-[4-[2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]piperidin-1-yl]hexan-2-yl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 170221464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).