methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate

C24H26N2O4 — CID 124827083

IUPACmethyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c([N+](=O)[O-])cc(C)c(C)c3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C24H26N2O4/c1-12-10-18(26(28)29)23-19(13(12)2)20-16-8-9-17(11-16)21(20)22(25-23)14-4-6-15(7-5-14)24(27)30-3/h4-7,10,16-17,20-22,25H,8-9,11H2,1-3H3/t16-,17-,20-,21+,22-/m0/s1
InChIKeyFHZDGUSPLSRXEE-BVKOHWRASA-N
MW406.48 g/mol
LogP5.29
Rot. Bonds3

About methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate

methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate (PubChem CID 124827083) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
PubChem CID124827083
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c([N+](=O)[O-])cc(C)c(C)c3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C24H26N2O4/c1-12-10-18(26(28)29)23-19(13(12)2)20-16-8-9-17(11-16)21(20)22(25-23)14-4-6-15(7-5-14)24(27)30-3/h4-7,10,16-17,20-22,25H,8-9,11H2,1-3H3/t16-,17-,20-,21+,22-/m0/s1
InChIKeyFHZDGUSPLSRXEE-BVKOHWRASA-N
XLogP5.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.29
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 methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate with MolForge

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Related Compounds

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
methyl 4-[(1S,2S,10R,11R,12S)-4,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
CID 124791061
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
methyl 4-[(1S,2R,10R,11R,12S)-5,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124789751
(1S,2R,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124723378
(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
4-[(1S,2R,10S,11S,12S)-4,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 124809991
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 (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
4-[(1S,2R,10S,11S,12S)-5,7-dimethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
CID 124813228
(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832724
methyl 4-[[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126118583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate?
The IUPAC name of methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate (CID 124827083) is methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c([N+](=O)[O-])cc(C)c(C)c3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1.
What is the InChIKey of methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate?
The InChIKey is FHZDGUSPLSRXEE-BVKOHWRASA-N. The full InChI is InChI=1S/C24H26N2O4/c1-12-10-18(26(28)29)23-19(13(12)2)20-16-8-9-17(11-16)21(20)22(25-23)14-4-6-15(7-5-14)24(27)30-3/h4-7,10,16-17,20-22,25H,8-9,11H2,1-3H3/t16-,17-,20-,21+,22-/m0/s1.
What are the key properties of methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate?
methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R,10R,11R,12S)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate is sourced from PubChem (CID 124827083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).