[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C23H29BrN4O — CID 10204659

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H29BrN4O/c24-22-4-2-1-3-21(22)18-27-13-15-28(16-14-27)23(29)20-7-11-26(12-8-20)17-19-5-9-25-10-6-19/h1-6,9-10,20H,7-8,11-18H2
InChIKeyNVXZEPDEENNBGI-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.40
Rot. Bonds5

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 10204659) has the molecular formula C23H29BrN4O and a molecular weight of 457.42 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID10204659
Molecular FormulaC23H29BrN4O
Molecular Weight457.42 g/mol
Exact Mass456.15
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H29BrN4O/c24-22-4-2-1-3-21(22)18-27-13-15-28(16-14-27)23(29)20-7-11-26(12-8-20)17-19-5-9-25-10-6-19/h1-6,9-10,20H,7-8,11-18H2
InChIKeyNVXZEPDEENNBGI-UHFFFAOYSA-N
XLogP3.40
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 10204659) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is NVXZEPDEENNBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O/c24-22-4-2-1-3-21(22)18-27-13-15-28(16-14-27)23(29)20-7-11-26(12-8-20)17-19-5-9-25-10-6-19/h1-6,9-10,20H,7-8,11-18H2.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 457.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 10204659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).