(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate

C17H14NO2- — CID 7331540

IUPAC(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
SMILESO=C([O-])[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@H]21
InChIInChI=1S/C17H15NO2/c19-17(20)16-13-7-3-6-12(13)15-11-5-2-1-4-10(11)8-9-14(15)18-16/h1-6,8-9,12-13,16,18H,7H2,(H,19,20)/p-1/t12-,13+,16+/m0/s1
InChIKeyGLXGRTQDOFCAAZ-WOSRLPQWSA-M
MW264.30 g/mol
LogP2.04
Rot. Bonds1

About (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate

(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate (PubChem CID 7331540) has the molecular formula C17H14NO2- and a molecular weight of 264.30 g/mol. Its IUPAC name is (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate.

Molecular Properties

Compound Name(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
PubChem CID7331540
Molecular FormulaC17H14NO2-
Molecular Weight264.30 g/mol
Exact Mass264.10
IUPAC Name(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate
SMILESO=C([O-])[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@H]21
InChIInChI=1S/C17H15NO2/c19-17(20)16-13-7-3-6-12(13)15-11-5-2-1-4-10(11)8-9-14(15)18-16/h1-6,8-9,12-13,16,18H,7H2,(H,19,20)/p-1/t12-,13+,16+/m0/s1
InChIKeyGLXGRTQDOFCAAZ-WOSRLPQWSA-M
XLogP2.04
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate with MolForge

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Related Compounds

(3aR,4R,9bS)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7433756
(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11870407
N-[3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenyl]-4-fluorobenzamide
CID 23740938
N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide
CID 51423269
N-[3-[(12R,13R,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide
CID 40618056
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
(3aR,4R,9bR)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7148473
(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6542292
4-(2-hydroxynaphthalen-1-yl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243439
(3aR,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7200351
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
(3aR,4S,9bR)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7226848

Frequently Asked Questions

What is the IUPAC name of (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
The IUPAC name of (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate (CID 7331540) is (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate.
What is the SMILES notation for (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
The canonical SMILES for (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate is O=C([O-])[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@H]21.
What is the InChIKey of (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
The InChIKey is GLXGRTQDOFCAAZ-WOSRLPQWSA-M. The full InChI is InChI=1S/C17H15NO2/c19-17(20)16-13-7-3-6-12(13)15-11-5-2-1-4-10(11)8-9-14(15)18-16/h1-6,8-9,12-13,16,18H,7H2,(H,19,20)/p-1/t12-,13+,16+/m0/s1.
What are the key properties of (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate?
(12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13R,17S)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene-12-carboxylate is sourced from PubChem (CID 7331540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).