2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one

C28H33N4O2+ — CID 18715321

IUPAC2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)C(C)(C)c2ccc[n+](O)c2)CC1
InChIInChI=1S/C28H33N4O2/c1-20-8-11-24-22(18-20)10-9-21-6-4-12-29-25(21)26(24)30-14-16-31(17-15-30)27(33)28(2,3)23-7-5-13-32(34)19-23/h4-8,11-13,18-19,26,34H,9-10,14-17H2,1-3H3/q+1
InChIKeyVDPIJYYRYXTKQW-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.22
Rot. Bonds3

About 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one

2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 18715321) has the molecular formula C28H33N4O2+ and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one
PubChem CID18715321
Molecular FormulaC28H33N4O2+
Molecular Weight457.60 g/mol
Exact Mass457.26
IUPAC Name2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)C(C)(C)c2ccc[n+](O)c2)CC1
InChIInChI=1S/C28H33N4O2/c1-20-8-11-24-22(18-20)10-9-21-6-4-12-29-25(21)26(24)30-14-16-31(17-15-30)27(33)28(2,3)23-7-5-13-32(34)19-23/h4-8,11-13,18-19,26,34H,9-10,14-17H2,1-3H3/q+1
InChIKeyVDPIJYYRYXTKQW-UHFFFAOYSA-N
XLogP3.22
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18715326
1-[4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 142002294
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane
CID 162252958
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
CID 10646414
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632
1-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10504414
1-[4-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10766655
1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 142002476
(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 18712876
tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405
2-(1-acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one (CID 18715321) is 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one is Cc1ccc2c(c1)CCc1cccnc1C2N1CCN(C(=O)C(C)(C)c2ccc[n+](O)c2)CC1.
What is the InChIKey of 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is VDPIJYYRYXTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N4O2/c1-20-8-11-24-22(18-20)10-9-21-6-4-12-29-25(21)26(24)30-14-16-31(17-15-30)27(33)28(2,3)23-7-5-13-32(34)19-23/h4-8,11-13,18-19,26,34H,9-10,14-17H2,1-3H3/q+1.
What are the key properties of 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one?
2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 457.60 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypyridin-1-ium-3-yl)-2-methyl-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18715321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).