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

C21H21NO2 — CID 98044163

IUPAC4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccccc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C21H21NO2/c23-21(24)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-1-2-4-17(16)22-20/h1-8,14-15,18-20,22H,9-11H2,(H,23,24)/t14-,15-,18+,19-,20-/m0/s1
InChIKeyDVOLXKYAEINDLB-ZVMONYEMSA-N
MW319.40 g/mol
LogP4.68
Rot. Bonds2

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

4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid (PubChem CID 98044163) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
PubChem CID98044163
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccccc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1
InChIInChI=1S/C21H21NO2/c23-21(24)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-1-2-4-17(16)22-20/h1-8,14-15,18-20,22H,9-11H2,(H,23,24)/t14-,15-,18+,19-,20-/m0/s1
InChIKeyDVOLXKYAEINDLB-ZVMONYEMSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The IUPAC name of 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid (CID 98044163) is 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3ccccc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1.
What is the InChIKey of 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
The InChIKey is DVOLXKYAEINDLB-ZVMONYEMSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(24)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-1-2-4-17(16)22-20/h1-8,14-15,18-20,22H,9-11H2,(H,23,24)/t14-,15-,18+,19-,20-/m0/s1.
What are the key properties of 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid?
4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,10R,11S,12S)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3,5,7-trien-10-yl]benzoic acid is sourced from PubChem (CID 98044163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).