7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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

C40H26N2O6 — CID 89298856

IUPAC7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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
SMILESCOc1ccccc1CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccccc1CO)C5=O
InChIInChI=1S/C40H26N2O6/c1-48-32-9-5-4-7-22(32)19-42-39(46)30-16-12-26-24-10-14-28-35-29(38(45)41(37(28)44)18-21-6-2-3-8-23(21)20-43)15-11-25(33(24)35)27-13-17-31(40(42)47)36(30)34(26)27/h2-17,43H,18-20H2,1H3
InChIKeyYFSWNKBDJZAAJI-UHFFFAOYSA-N
MW630.66 g/mol
LogP6.83
Rot. Bonds6

About 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 89298856) has the molecular formula C40H26N2O6 and a molecular weight of 630.66 g/mol. Its IUPAC name is 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 CID89298856
Molecular FormulaC40H26N2O6
Molecular Weight630.66 g/mol
Exact Mass630.18
IUPAC Name7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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
SMILESCOc1ccccc1CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccccc1CO)C5=O
InChIInChI=1S/C40H26N2O6/c1-48-32-9-5-4-7-22(32)19-42-39(46)30-16-12-26-24-10-14-28-35-29(38(45)41(37(28)44)18-21-6-2-3-8-23(21)20-43)15-11-25(33(24)35)27-13-17-31(40(42)47)36(30)34(26)27/h2-17,43H,18-20H2,1H3
InChIKeyYFSWNKBDJZAAJI-UHFFFAOYSA-N
XLogP6.83
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 89298856) is 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 COc1ccccc1CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccccc1CO)C5=O.
What is the InChIKey of 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 YFSWNKBDJZAAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O6/c1-48-32-9-5-4-7-22(32)19-42-39(46)30-16-12-26-24-10-14-28-35-29(38(45)41(37(28)44)18-21-6-2-3-8-23(21)20-43)15-11-25(33(24)35)27-13-17-31(40(42)47)36(30)34(26)27/h2-17,43H,18-20H2,1H3.
What are the key properties of 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 630.66 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(hydroxymethyl)phenyl]methyl]-18-[(2-methoxyphenyl)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 89298856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).