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

C22H21Cl2NO2 — CID 124789751

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C22H21Cl2NO2/c1-27-22(26)12-4-2-11(3-5-12)20-19-14-7-6-13(8-14)18(19)16-9-15(23)10-17(24)21(16)25-20/h2-5,9-10,13-14,18-20,25H,6-8H2,1H3/t13-,14-,18-,19+,20-/m0/s1
InChIKeyJLLPDASOZOGZIE-YJKZWKBDSA-N
MW402.32 g/mol
LogP6.08
Rot. Bonds2

About 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

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 (PubChem CID 124789751) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID124789751
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C22H21Cl2NO2/c1-27-22(26)12-4-2-11(3-5-12)20-19-14-7-6-13(8-14)18(19)16-9-15(23)10-17(24)21(16)25-20/h2-5,9-10,13-14,18-20,25H,6-8H2,1H3/t13-,14-,18-,19+,20-/m0/s1
InChIKeyJLLPDASOZOGZIE-YJKZWKBDSA-N
XLogP6.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
4-[(1S,2R,10S,11R,12S)-5-chloro-7-methyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124799968
(1R,2S,10S,11R,12S)-5,7-dichloro-10-(3,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 46177886
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
(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
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
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)-4,5-dimethyl-7-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoate
CID 124827083
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
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,10S,11S,12S)-10-(4-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@@H]2Nc3c(Cl)cc(Cl)cc3[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)-5,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate?
The InChIKey is JLLPDASOZOGZIE-YJKZWKBDSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c1-27-22(26)12-4-2-11(3-5-12)20-19-14-7-6-13(8-14)18(19)16-9-15(23)10-17(24)21(16)25-20/h2-5,9-10,13-14,18-20,25H,6-8H2,1H3/t13-,14-,18-,19+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.32 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124789751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).