[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone

C18H23BrN4O — CID 55930430

IUPAC[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone
SMILESC#CCN1CCCCC1C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H23BrN4O/c1-2-8-21-9-4-3-5-16(21)18(24)23-12-10-22(11-13-23)17-7-6-15(19)14-20-17/h1,6-7,14,16H,3-5,8-13H2
InChIKeyPIGPJCYFUFXRNQ-UHFFFAOYSA-N
MW391.31 g/mol
LogP1.98
Rot. Bonds3

About [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone

[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone (PubChem CID 55930430) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone
PubChem CID55930430
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone
SMILESC#CCN1CCCCC1C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H23BrN4O/c1-2-8-21-9-4-3-5-16(21)18(24)23-12-10-22(11-13-23)17-7-6-15(19)14-20-17/h1,6-7,14,16H,3-5,8-13H2
InChIKeyPIGPJCYFUFXRNQ-UHFFFAOYSA-N
XLogP1.98
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-[(2S)-1-prop-2-ynylpiperidin-2-yl]methanone
CID 97071157
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
(3-aminocyclopentyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 66009179
[(1R,2R)-2-aminocyclopentyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 124510949
[(1S,2R)-2-aminocyclopentyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 124510950
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methanone
CID 172880417
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441331
1-(5-bromo-2-pyridinyl)azocane
CID 55137358
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
1-prop-2-ynylazepane-2-carboxylic acid
CID 64563153
[(2R)-1-(5-bromo-2-pyridinyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 97012579
(4-aminocyclopent-2-en-1-yl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 79209504

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone?
The IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone (CID 55930430) is [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone.
What is the SMILES notation for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone?
The canonical SMILES for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone is C#CCN1CCCCC1C(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone?
The InChIKey is PIGPJCYFUFXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-2-8-21-9-4-3-5-16(21)18(24)23-12-10-22(11-13-23)17-7-6-15(19)14-20-17/h1,6-7,14,16H,3-5,8-13H2.
What are the key properties of [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone?
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone has a molecular weight of 391.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-pyridinyl)piperazin-1-yl]-(1-prop-2-ynylpiperidin-2-yl)methanone is sourced from PubChem (CID 55930430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).