7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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

C40H26N2O5 — CID 164766706

IUPAC7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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
SMILESCOc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2ccc(C)cc2)C6=O)cc1
InChIInChI=1S/C40H26N2O5/c1-21-3-5-22(6-4-21)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-23-7-9-24(47-2)10-8-23)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3
InChIKeyNGNVUSBPFCWEND-UHFFFAOYSA-N
MW614.66 g/mol
LogP7.65
Rot. Bonds5

About 7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 164766706) has the molecular formula C40H26N2O5 and a molecular weight of 614.66 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 CID164766706
Molecular FormulaC40H26N2O5
Molecular Weight614.66 g/mol
Exact Mass614.18
IUPAC Name7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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
SMILESCOc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2ccc(C)cc2)C6=O)cc1
InChIInChI=1S/C40H26N2O5/c1-21-3-5-22(6-4-21)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-23-7-9-24(47-2)10-8-23)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3
InChIKeyNGNVUSBPFCWEND-UHFFFAOYSA-N
XLogP7.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 164766706) is 7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 COc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2ccc(C)cc2)C6=O)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 NGNVUSBPFCWEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O5/c1-21-3-5-22(6-4-21)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-23-7-9-24(47-2)10-8-23)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 614.66 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-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 164766706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).