zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide

C87H97N7O5Zn — CID 139250284

IUPACzinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([n-]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[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C87H99N7O5.Zn/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;/h23-52,59,65-66,72-73H,5-22,53-58H2,1-4H3,(H4,88,89,90,91,92,93,95,96);/q;+2/p-2/b82-74-,82-75-,83-76-,83-78-,84-77-,84-79-,85-80-,85-81-;/t59-,65-,66+,72-,73+;/m0./s1
InChIKeyUVHKSCNEWFEXJU-IXMFPUSSSA-L
MW1386.17 g/mol
LogP20.81
Rot. Bonds33

About zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide

zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide (PubChem CID 139250284) has the molecular formula C87H97N7O5Zn and a molecular weight of 1386.17 g/mol. Its IUPAC name is zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide.

Molecular Properties

Compound Namezinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide
PubChem CID139250284
Molecular FormulaC87H97N7O5Zn
Molecular Weight1386.17 g/mol
Exact Mass1383.68
IUPAC Namezinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide
SMILESCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([n-]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[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C87H99N7O5.Zn/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;/h23-52,59,65-66,72-73H,5-22,53-58H2,1-4H3,(H4,88,89,90,91,92,93,95,96);/q;+2/p-2/b82-74-,82-75-,83-76-,83-78-,84-77-,84-79-,85-80-,85-81-;/t59-,65-,66+,72-,73+;/m0./s1
InChIKeyUVHKSCNEWFEXJU-IXMFPUSSSA-L
XLogP20.81
TPSA143.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.17
LogP ≤ 520.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide with MolForge

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Related Compounds

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
4-[(3aR,4R,6R,6aS)-6-methyl-4-[(E)-2-phenylethenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[(2R)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propan-2-yl]benzamide
CID 139212429
zinc 2-[4-[10-(4-decoxyphenyl)-15,20-bis[4-[2-(dimethylamino)ethoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]-N,N-dimethylethanamine
CID 58261019
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
4-[[2-(4-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54820861
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252

Frequently Asked Questions

What is the IUPAC name of zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide?
The IUPAC name of zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide (CID 139250284) is zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide.
What is the SMILES notation for zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide?
The canonical SMILES for zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide is CCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCC)cc4)c4ccc([n-]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[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide?
The InChIKey is UVHKSCNEWFEXJU-IXMFPUSSSA-L. The full InChI is InChI=1S/C87H99N7O5.Zn/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;/h23-52,59,65-66,72-73H,5-22,53-58H2,1-4H3,(H4,88,89,90,91,92,93,95,96);/q;+2/p-2/b82-74-,82-75-,83-76-,83-78-,84-77-,84-79-,85-80-,85-81-;/t59-,65-,66+,72-,73+;/m0./s1.
What are the key properties of zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide?
zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide has a molecular weight of 1386.17 g/mol, XLogP of 20.81, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[(1S,2R,6S,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2S)-1-oxo-1-[4-[10,15,20-tris(4-octoxyphenyl)porphyrin-22,24-diid-5-yl]anilino]propan-2-yl]benzamide is sourced from PubChem (CID 139250284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).