4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid

C25H23NO2 — CID 124780715

IUPAC4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C25H23NO2/c27-25(28)16-7-5-15(6-8-16)23-22-18-10-9-17(13-18)21(22)20-12-11-14-3-1-2-4-19(14)24(20)26-23/h1-8,11-12,17-18,21-23,26H,9-10,13H2,(H,27,28)/t17-,18-,21+,22+,23-/m0/s1
InChIKeyQMRDTBCVNBSBEQ-YMTGICSTSA-N
MW369.46 g/mol
LogP5.83
Rot. Bonds2

About 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid

4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid (PubChem CID 124780715) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid
PubChem CID124780715
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C25H23NO2/c27-25(28)16-7-5-15(6-8-16)23-22-18-10-9-17(13-18)21(22)20-12-11-14-3-1-2-4-19(14)24(20)26-23/h1-8,11-12,17-18,21-23,26H,9-10,13H2,(H,27,28)/t17-,18-,21+,22+,23-/m0/s1
InChIKeyQMRDTBCVNBSBEQ-YMTGICSTSA-N
XLogP5.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid?
The IUPAC name of 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid (CID 124780715) is 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid?
The canonical SMILES for 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1.
What is the InChIKey of 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid?
The InChIKey is QMRDTBCVNBSBEQ-YMTGICSTSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25(28)16-7-5-15(6-8-16)23-22-18-10-9-17(13-18)21(22)20-12-11-14-3-1-2-4-19(14)24(20)26-23/h1-8,11-12,17-18,21-23,26H,9-10,13H2,(H,27,28)/t17-,18-,21+,22+,23-/m0/s1.
What are the key properties of 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid?
4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid has a molecular weight of 369.46 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,14R,15R,16S)-13-azapentacyclo[14.2.1.02,15.03,12.06,11]nonadeca-3(12),4,6,8,10-pentaen-14-yl]benzoic acid is sourced from PubChem (CID 124780715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).