(4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone

C25H30N5O2+ — CID 154679411

IUPAC(4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CCCOCCC2)nc1)N1CCC([n+]2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H30N5O2/c31-24(22-17-26-25(27-18-22)29-10-3-15-32-16-4-11-29)28-13-8-23(9-14-28)30-12-7-20-5-1-2-6-21(20)19-30/h1-2,5-7,12,17-19,23H,3-4,8-11,13-16H2/q+1
InChIKeyVAJWJVVLKJIFAF-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.01
Rot. Bonds3

About (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone

(4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone (PubChem CID 154679411) has the molecular formula C25H30N5O2+ and a molecular weight of 432.55 g/mol. Its IUPAC name is (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone
PubChem CID154679411
Molecular FormulaC25H30N5O2+
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name(4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N2CCCOCCC2)nc1)N1CCC([n+]2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H30N5O2/c31-24(22-17-26-25(27-18-22)29-10-3-15-32-16-4-11-29)28-13-8-23(9-14-28)30-12-7-20-5-1-2-6-21(20)19-30/h1-2,5-7,12,17-19,23H,3-4,8-11,13-16H2/q+1
InChIKeyVAJWJVVLKJIFAF-UHFFFAOYSA-N
XLogP3.01
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

morpholin-4-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20863908
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CID 157018229
[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249944
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959426
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 56875888
[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56741230
[4-(3-methylphenoxy)piperidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 70721483
[4-(4-fluorophenoxy)piperidin-1-yl]-(2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 46971656
[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959362
azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 109264112
(2-morpholin-4-ylpyrimidin-5-yl)-[(2R)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97207141
[2-(azepan-1-yl)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone?
The IUPAC name of (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone (CID 154679411) is (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone is O=C(c1cnc(N2CCCOCCC2)nc1)N1CCC([n+]2ccc3ccccc3c2)CC1.
What is the InChIKey of (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone?
The InChIKey is VAJWJVVLKJIFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N5O2/c31-24(22-17-26-25(27-18-22)29-10-3-15-32-16-4-11-29)28-13-8-23(9-14-28)30-12-7-20-5-1-2-6-21(20)19-30/h1-2,5-7,12,17-19,23H,3-4,8-11,13-16H2/q+1.
What are the key properties of (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone?
(4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone has a molecular weight of 432.55 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isoquinolin-2-ium-2-ylpiperidin-1-yl)-[2-(1,5-oxazocan-5-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 154679411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).