[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone

C22H41N5O — CID 170084146

IUPAC[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
SMILESCN1CCC(CN2CCC(C(=O)N3CCN(C4CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C22H41N5O/c1-24-10-4-19(5-11-24)18-25-12-6-20(7-13-25)22(28)27-16-14-26(15-17-27)21-2-8-23-9-3-21/h19-21,23H,2-18H2,1H3
InChIKeyPDVQEOOGLVVMHY-UHFFFAOYSA-N
MW391.60 g/mol
LogP0.94
Rot. Bonds4

About [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone

[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone (PubChem CID 170084146) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
PubChem CID170084146
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC Name[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone
SMILESCN1CCC(CN2CCC(C(=O)N3CCN(C4CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C22H41N5O/c1-24-10-4-19(5-11-24)18-25-12-6-20(7-13-25)22(28)27-16-14-26(15-17-27)21-2-8-23-9-3-21/h19-21,23H,2-18H2,1H3
InChIKeyPDVQEOOGLVVMHY-UHFFFAOYSA-N
XLogP0.94
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone (CID 170084146) is [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone is CN1CCC(CN2CCC(C(=O)N3CCN(C4CCNCC4)CC3)CC2)CC1.
What is the InChIKey of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is PDVQEOOGLVVMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O/c1-24-10-4-19(5-11-24)18-25-12-6-20(7-13-25)22(28)27-16-14-26(15-17-27)21-2-8-23-9-3-21/h19-21,23H,2-18H2,1H3.
What are the key properties of [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone?
[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 391.60 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-(4-piperidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 170084146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).