ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate

C22H25N3O4 — CID 10500896

IUPACethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3cc([N+](=O)[O-])ccc3CCc3cccnc32)CC1
InChIInChI=1S/C22H25N3O4/c1-2-29-22(26)24-12-9-16(10-13-24)20-19-14-18(25(27)28)8-7-15(19)5-6-17-4-3-11-23-21(17)20/h3-4,7-8,11,14,16,20H,2,5-6,9-10,12-13H2,1H3
InChIKeyOEFWIKWVNWGCHC-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.09
Rot. Bonds3

About ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate

ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate (PubChem CID 10500896) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
PubChem CID10500896
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2c3cc([N+](=O)[O-])ccc3CCc3cccnc32)CC1
InChIInChI=1S/C22H25N3O4/c1-2-29-22(26)24-12-9-16(10-13-24)20-19-14-18(25(27)28)8-7-15(19)5-6-17-4-3-11-23-21(17)20/h3-4,7-8,11,14,16,20H,2,5-6,9-10,12-13H2,1H3
InChIKeyOEFWIKWVNWGCHC-UHFFFAOYSA-N
XLogP4.09
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 4-(2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
CID 59047091
ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate
CID 54038618
methyl 2-(1-ethoxycarbonylpiperidin-4-yl)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
CID 142252128
2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
CID 7611658
13-chloro-10-nitro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-6-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethyl 4-(13-chloro-10-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate
CID 162048668
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
CID 42803565
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate (CID 10500896) is ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2c3cc([N+](=O)[O-])ccc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate?
The InChIKey is OEFWIKWVNWGCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-29-22(26)24-12-9-16(10-13-24)20-19-14-18(25(27)28)8-7-15(19)5-6-17-4-3-11-23-21(17)20/h3-4,7-8,11,14,16,20H,2,5-6,9-10,12-13H2,1H3.
What are the key properties of ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate?
ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 10500896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).