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

C23H23Cl2NO2 — CID 124824192

IUPACethyl (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
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C23H23Cl2NO2/c1-2-28-23(27)14-5-8-19-17(10-14)20-12-3-4-13(9-12)21(20)22(26-19)16-7-6-15(24)11-18(16)25/h5-8,10-13,20-22,26H,2-4,9H2,1H3/t12-,13-,20-,21+,22+/m0/s1
InChIKeyBLQIUYJCPHQGEL-SEHKKCDASA-N
MW416.35 g/mol
LogP6.47
Rot. Bonds3

About 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

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 (PubChem CID 124824192) has the molecular formula C23H23Cl2NO2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124824192
Molecular FormulaC23H23Cl2NO2
Molecular Weight416.35 g/mol
Exact Mass415.11
IUPAC Nameethyl (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
SMILESCCOC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C23H23Cl2NO2/c1-2-28-23(27)14-5-8-19-17(10-14)20-12-3-4-13(9-12)21(20)22(26-19)16-7-6-15(24)11-18(16)25/h5-8,10-13,20-22,26H,2-4,9H2,1H3/t12-,13-,20-,21+,22+/m0/s1
InChIKeyBLQIUYJCPHQGEL-SEHKKCDASA-N
XLogP6.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of 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?
The InChIKey is BLQIUYJCPHQGEL-SEHKKCDASA-N. The full InChI is InChI=1S/C23H23Cl2NO2/c1-2-28-23(27)14-5-8-19-17(10-14)20-12-3-4-13(9-12)21(20)22(26-19)16-7-6-15(24)11-18(16)25/h5-8,10-13,20-22,26H,2-4,9H2,1H3/t12-,13-,20-,21+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.35 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124824192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).