1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone

C28H31N3O3 — CID 142644996

IUPAC1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1cc(C)cc2c1C(C1CC[N+]([O-])(C(=O)Cc3ccncc3)CC1)c1ncccc1CC2
InChIInChI=1S/C28H31N3O3/c1-19-16-23-6-5-22-4-3-11-30-28(22)27(26(23)24(17-19)34-2)21-9-14-31(33,15-10-21)25(32)18-20-7-12-29-13-8-20/h3-4,7-8,11-13,16-17,21,27H,5-6,9-10,14-15,18H2,1-2H3
InChIKeyHJFUEWXBDXBQDS-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds4

About 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone

1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone (PubChem CID 142644996) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone
PubChem CID142644996
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1cc(C)cc2c1C(C1CC[N+]([O-])(C(=O)Cc3ccncc3)CC1)c1ncccc1CC2
InChIInChI=1S/C28H31N3O3/c1-19-16-23-6-5-22-4-3-11-30-28(22)27(26(23)24(17-19)34-2)21-9-14-31(33,15-10-21)25(32)18-20-7-12-29-13-8-20/h3-4,7-8,11-13,16-17,21,27H,5-6,9-10,14-15,18H2,1-2H3
InChIKeyHJFUEWXBDXBQDS-UHFFFAOYSA-N
XLogP4.52
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone with MolForge

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Related Compounds

1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
CID 22965909
2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 159872851
2-pyridin-4-yl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79746027
1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone
CID 18432910
potassium;ethyl 4-(2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate;bis(ethyl 4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate);hydride;15-methoxy-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis(15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);molecular hydrogen;dihydroiodide
CID 160897674
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-methoxyphenyl)ethanone
CID 79746182
(2-methoxy-5-methylphenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 115782285
1-[4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidin-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)ethanone
CID 10994871
2-(3-methylphenyl)-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745952
(5-chloro-2-methoxyphenyl)-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methanone
CID 115783739
ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate
CID 10906496
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl-(2,4-dimethoxyphenyl)methanone
CID 115783768

Frequently Asked Questions

What is the IUPAC name of 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone (CID 142644996) is 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone is COc1cc(C)cc2c1C(C1CC[N+]([O-])(C(=O)Cc3ccncc3)CC1)c1ncccc1CC2.
What is the InChIKey of 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is HJFUEWXBDXBQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19-16-23-6-5-22-4-3-11-30-28(22)27(26(23)24(17-19)34-2)21-9-14-31(33,15-10-21)25(32)18-20-7-12-29-13-8-20/h3-4,7-8,11-13,16-17,21,27H,5-6,9-10,14-15,18H2,1-2H3.
What are the key properties of 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone?
1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 457.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-oxidopiperidin-1-ium-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 142644996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).