(1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate

C23H23ClNO2- — CID 11898269

IUPAC(1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
SMILESCc1ccc(C)c([C@H]2Nc3c(C(=O)[O-])cc(Cl)cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1
InChIInChI=1S/C23H24ClNO2/c1-11-3-4-12(2)16(7-11)22-20-14-6-5-13(8-14)19(20)17-9-15(24)10-18(23(26)27)21(17)25-22/h3-4,7,9-10,13-14,19-20,22,25H,5-6,8H2,1-2H3,(H,26,27)/p-1/t13-,14+,19+,20-,22+/m0/s1
InChIKeyHKGKAEGOUSTERL-IKEXIKCTSA-M
MW380.90 g/mol
LogP4.62
Rot. Bonds2

About (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate

(1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate (PubChem CID 11898269) has the molecular formula C23H23ClNO2- and a molecular weight of 380.90 g/mol. Its IUPAC name is (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate.

Molecular Properties

Compound Name(1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
PubChem CID11898269
Molecular FormulaC23H23ClNO2-
Molecular Weight380.90 g/mol
Exact Mass380.14
IUPAC Name(1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
SMILESCc1ccc(C)c([C@H]2Nc3c(C(=O)[O-])cc(Cl)cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1
InChIInChI=1S/C23H24ClNO2/c1-11-3-4-12(2)16(7-11)22-20-14-6-5-13(8-14)19(20)17-9-15(24)10-18(23(26)27)21(17)25-22/h3-4,7,9-10,13-14,19-20,22,25H,5-6,8H2,1-2H3,(H,26,27)/p-1/t13-,14+,19+,20-,22+/m0/s1
InChIKeyHKGKAEGOUSTERL-IKEXIKCTSA-M
XLogP4.62
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The IUPAC name of (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate (CID 11898269) is (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate.
What is the SMILES notation for (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The canonical SMILES for (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate is Cc1ccc(C)c([C@H]2Nc3c(C(=O)[O-])cc(Cl)cc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1.
What is the InChIKey of (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The InChIKey is HKGKAEGOUSTERL-IKEXIKCTSA-M. The full InChI is InChI=1S/C23H24ClNO2/c1-11-3-4-12(2)16(7-11)22-20-14-6-5-13(8-14)19(20)17-9-15(24)10-18(23(26)27)21(17)25-22/h3-4,7,9-10,13-14,19-20,22,25H,5-6,8H2,1-2H3,(H,26,27)/p-1/t13-,14+,19+,20-,22+/m0/s1.
What are the key properties of (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
(1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate has a molecular weight of 380.90 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11S,12R)-5-chloro-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate is sourced from PubChem (CID 11898269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).