methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C71H90N2O8 — CID 91335283

IUPACmethyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C.COC(=O)CCC/C=C\C[C@H]1C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2.O=C(O)CCC/C=C\C[C@H]1C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C28H33NO3.C27H31NO3.C16H26O2/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20;29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19;1-12-13-9-10-14(11-13)15(12)7-5-3-4-6-8-16(17)18-2/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31);1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30);3,5,12-15H,4,6-11H2,1-2H3/b7-2-;6-1-;5-3-/t23-,24+,25+,27?;22-,23+,24+,26?;12-,13-,14+,15+/m001/s1
InChIKeyWDRIOCAOODPTOV-RZTNDVTESA-N
MW1099.51 g/mol
LogP15.45
Rot. Bonds24

About methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 91335283) has the molecular formula C71H90N2O8 and a molecular weight of 1099.51 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID91335283
Molecular FormulaC71H90N2O8
Molecular Weight1099.51 g/mol
Exact Mass1098.67
IUPAC Namemethyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C.COC(=O)CCC/C=C\C[C@H]1C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2.O=C(O)CCC/C=C\C[C@H]1C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C28H33NO3.C27H31NO3.C16H26O2/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20;29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19;1-12-13-9-10-14(11-13)15(12)7-5-3-4-6-8-16(17)18-2/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31);1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30);3,5,12-15H,4,6-11H2,1-2H3/b7-2-;6-1-;5-3-/t23-,24+,25+,27?;22-,23+,24+,26?;12-,13-,14+,15+/m001/s1
InChIKeyWDRIOCAOODPTOV-RZTNDVTESA-N
XLogP15.45
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.51
LogP ≤ 515.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 91335283) is methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is COC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C.COC(=O)CCC/C=C\C[C@H]1C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2.O=C(O)CCC/C=C\C[C@H]1C(NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C2.
What is the InChIKey of methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is WDRIOCAOODPTOV-RZTNDVTESA-N. The full InChI is InChI=1S/C28H33NO3.C27H31NO3.C16H26O2/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20;29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19;1-12-13-9-10-14(11-13)15(12)7-5-3-4-6-8-16(17)18-2/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31);1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30);3,5,12-15H,4,6-11H2,1-2H3/b7-2-;6-1-;5-3-/t23-,24+,25+,27?;22-,23+,24+,26?;12-,13-,14+,15+/m001/s1.
What are the key properties of methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 1099.51 g/mol, XLogP of 15.45, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 91335283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).