7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C49H54N2O5 — CID 59188458

IUPAC7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(COC1CC2C=CC1C2)C5=O
InChIInChI=1S/C49H54N2O5/c1-3-5-7-9-11-13-15-32(16-14-12-10-8-6-4-2)51-48(54)39-25-21-35-33-19-23-37-44-38(47(53)50(46(37)52)29-56-41-28-30-17-18-31(41)27-30)24-20-34(42(33)44)36-22-26-40(49(51)55)45(39)43(35)36/h17-26,30-32,41H,3-16,27-29H2,1-2H3
InChIKeyIVJIUZZDBNZJFG-UHFFFAOYSA-N
MW750.98 g/mol
LogP11.74
Rot. Bonds18

About 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 59188458) has the molecular formula C49H54N2O5 and a molecular weight of 750.98 g/mol. Its IUPAC name is 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID59188458
Molecular FormulaC49H54N2O5
Molecular Weight750.98 g/mol
Exact Mass750.40
IUPAC Name7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(COC1CC2C=CC1C2)C5=O
InChIInChI=1S/C49H54N2O5/c1-3-5-7-9-11-13-15-32(16-14-12-10-8-6-4-2)51-48(54)39-25-21-35-33-19-23-37-44-38(47(53)50(46(37)52)29-56-41-28-30-17-18-31(41)27-30)24-20-34(42(33)44)36-22-26-40(49(51)55)45(39)43(35)36/h17-26,30-32,41H,3-16,27-29H2,1-2H3
InChIKeyIVJIUZZDBNZJFG-UHFFFAOYSA-N
XLogP11.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 59188458) is 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(COC1CC2C=CC1C2)C5=O.
What is the InChIKey of 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is IVJIUZZDBNZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O5/c1-3-5-7-9-11-13-15-32(16-14-12-10-8-6-4-2)51-48(54)39-25-21-35-33-19-23-37-44-38(47(53)50(46(37)52)29-56-41-28-30-17-18-31(41)27-30)24-20-34(42(33)44)36-22-26-40(49(51)55)45(39)43(35)36/h17-26,30-32,41H,3-16,27-29H2,1-2H3.
What are the key properties of 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 750.98 g/mol, XLogP of 11.74, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-18-heptadecan-9-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 59188458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).