4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide

C87H99N7O5 — CID 139250287

IUPAC4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@@H](C)NC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H]7C=C[C@H]8C7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C87H99N7O5/c1-5-8-11-14-17-20-53-97-69-39-29-61(30-40-69)83-76-47-45-74(90-76)82(60-25-35-67(36-26-60)89-86(95)59(4)88-87(96)64-27-37-68(38-28-64)94-57-72-65-23-24-66(56-65)73(72)58-94)75-46-48-77(91-75)84(62-31-41-70(42-32-62)98-54-21-18-15-12-9-6-2)79-50-52-81(93-79)85(80-51-49-78(83)92-80)63-33-43-71(44-34-63)99-55-22-19-16-13-10-7-3/h23-52,59,65-66,72-73,90,93H,5-22,53-58H2,1-4H3,(H,88,96)(H,89,95)/b82-74-,82-75-,83-76-,83-78-,84-77-,84-79-,85-80-,85-81-/t59-,65-,66+,72-,73+/m1/s1
InChIKeyBMRJTHUOAPLITL-IHEAOFQCSA-N
MW1322.79 g/mol
LogP21.56
Rot. Bonds33

About 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide

4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide (PubChem CID 139250287) has the molecular formula C87H99N7O5 and a molecular weight of 1322.79 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
PubChem CID139250287
Molecular FormulaC87H99N7O5
Molecular Weight1322.79 g/mol
Exact Mass1321.77
IUPAC Name4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@@H](C)NC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H]7C=C[C@H]8C7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C87H99N7O5/c1-5-8-11-14-17-20-53-97-69-39-29-61(30-40-69)83-76-47-45-74(90-76)82(60-25-35-67(36-26-60)89-86(95)59(4)88-87(96)64-27-37-68(38-28-64)94-57-72-65-23-24-66(56-65)73(72)58-94)75-46-48-77(91-75)84(62-31-41-70(42-32-62)98-54-21-18-15-12-9-6-2)79-50-52-81(93-79)85(80-51-49-78(83)92-80)63-33-43-71(44-34-63)99-55-22-19-16-13-10-7-3/h23-52,59,65-66,72-73,90,93H,5-22,53-58H2,1-4H3,(H,88,96)(H,89,95)/b82-74-,82-75-,83-76-,83-78-,84-77-,84-79-,85-80-,85-81-/t59-,65-,66+,72-,73+/m1/s1
InChIKeyBMRJTHUOAPLITL-IHEAOFQCSA-N
XLogP21.56
TPSA146.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.79
LogP ≤ 521.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?
The IUPAC name of 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide (CID 139250287) is 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide.
What is the SMILES notation for 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?
The canonical SMILES for 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(OCCCCCCCC)cc4)c4nc(c(-c5ccc(NC(=O)[C@@H](C)NC(=O)c6ccc(N7C[C@@H]8[C@H](C7)[C@@H]7C=C[C@H]8C7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?
The InChIKey is BMRJTHUOAPLITL-IHEAOFQCSA-N. The full InChI is InChI=1S/C87H99N7O5/c1-5-8-11-14-17-20-53-97-69-39-29-61(30-40-69)83-76-47-45-74(90-76)82(60-25-35-67(36-26-60)89-86(95)59(4)88-87(96)64-27-37-68(38-28-64)94-57-72-65-23-24-66(56-65)73(72)58-94)75-46-48-77(91-75)84(62-31-41-70(42-32-62)98-54-21-18-15-12-9-6-2)79-50-52-81(93-79)85(80-51-49-78(83)92-80)63-33-43-71(44-34-63)99-55-22-19-16-13-10-7-3/h23-52,59,65-66,72-73,90,93H,5-22,53-58H2,1-4H3,(H,88,96)(H,89,95)/b82-74-,82-75-,83-76-,83-78-,84-77-,84-79-,85-80-,85-81-/t59-,65-,66+,72-,73+/m1/s1.
What are the key properties of 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide?
4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide has a molecular weight of 1322.79 g/mol, XLogP of 21.56, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide is sourced from PubChem (CID 139250287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).