[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C23H39N5O — CID 45205910

IUPAC[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCc1ncc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)[nH]1
InChIInChI=1S/C23H39N5O/c1-2-3-6-22-24-17-20(25-22)18-26-13-9-21(10-14-26)27-15-7-19(8-16-27)23(29)28-11-4-5-12-28/h17,19,21H,2-16,18H2,1H3,(H,24,25)
InChIKeyOHIXTRZWSKRVGS-UHFFFAOYSA-N
MW401.60 g/mol
LogP3.05
Rot. Bonds7

About [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45205910) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID45205910
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCCCc1ncc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)[nH]1
InChIInChI=1S/C23H39N5O/c1-2-3-6-22-24-17-20(25-22)18-26-13-9-21(10-14-26)27-15-7-19(8-16-27)23(29)28-11-4-5-12-28/h17,19,21H,2-16,18H2,1H3,(H,24,25)
InChIKeyOHIXTRZWSKRVGS-UHFFFAOYSA-N
XLogP3.05
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 45205910) is [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is CCCCc1ncc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)[nH]1.
What is the InChIKey of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OHIXTRZWSKRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-2-3-6-22-24-17-20(25-22)18-26-13-9-21(10-14-26)27-15-7-19(8-16-27)23(29)28-11-4-5-12-28/h17,19,21H,2-16,18H2,1H3,(H,24,25).
What are the key properties of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 401.60 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45205910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).