ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate

C23H24N2O4 — CID 124826487

IUPACethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C23H24N2O4/c1-2-29-23(26)16-7-10-19-18(12-16)20-14-3-4-15(11-14)21(20)22(24-19)13-5-8-17(9-6-13)25(27)28/h5-10,12,14-15,20-22,24H,2-4,11H2,1H3/t14-,15-,20-,21-,22+/m0/s1
InChIKeyLMAZZPFMLPSWFB-MCBCHBBLSA-N
MW392.46 g/mol
LogP5.07
Rot. Bonds4

About ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate

ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate (PubChem CID 124826487) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
PubChem CID124826487
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C23H24N2O4/c1-2-29-23(26)16-7-10-19-18(12-16)20-14-3-4-15(11-14)21(20)22(24-19)13-5-8-17(9-6-13)25(27)28/h5-10,12,14-15,20-22,24H,2-4,11H2,1H3/t14-,15-,20-,21-,22+/m0/s1
InChIKeyLMAZZPFMLPSWFB-MCBCHBBLSA-N
XLogP5.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
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'}

Analyze ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate with MolForge

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Related Compounds

methyl 4-[(1S,2S,10R,11R,12S)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 126003606
(1S,2R,10R,11R,12S)-5-nitro-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126000768
ethyl (1S,2R,10S,11R,12S)-10-(2,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124824192
(1S,2R,10R,11R,12S)-10-(4-ethoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126000591
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
ethyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126127247
(1S,2S,10R,11R,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001585
(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001584
4-[(1S,2R,10R,11R,12S)-5-ethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124835058
(1S,2S,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124788638
(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126343821
methyl 4-[(1S,2S,10R,11R,12S)-7-methyl-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124827975

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate?
The IUPAC name of ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate (CID 124826487) is ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate.
What is the SMILES notation for ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate?
The canonical SMILES for ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate is CCOC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate?
The InChIKey is LMAZZPFMLPSWFB-MCBCHBBLSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-29-23(26)16-7-10-19-18(12-16)20-14-3-4-15(11-14)21(20)22(24-19)13-5-8-17(9-6-13)25(27)28/h5-10,12,14-15,20-22,24H,2-4,11H2,1H3/t14-,15-,20-,21-,22+/m0/s1.
What are the key properties of ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate?
ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate is sourced from PubChem (CID 124826487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).