7,18-bis[(3-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 20661232

IUPAC7,18-bis[(3-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
SMILESCOc1cccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2cccc(OC)c2)C6=O)c1
InChIInChI=1S/C40H26N2O6/c1-47-23-7-3-5-21(17-23)19-41-37(43)29-13-9-25-27-11-15-31-36-32(40(46)42(39(31)45)20-22-6-4-8-24(18-22)48-2)16-12-28(34(27)36)26-10-14-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3
InChIKeyDGSJBKQSFJUGBB-UHFFFAOYSA-N
MW630.66 g/mol
LogP7.35
Rot. Bonds6

About 7,18-bis[(3-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

7,18-bis[(3-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 20661232) has the molecular formula C40H26N2O6 and a molecular weight of 630.66 g/mol. Its IUPAC name is 7,18-bis[(3-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 Name7,18-bis[(3-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 CID20661232
Molecular FormulaC40H26N2O6
Molecular Weight630.66 g/mol
Exact Mass630.18
IUPAC Name7,18-bis[(3-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
SMILESCOc1cccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2cccc(OC)c2)C6=O)c1
InChIInChI=1S/C40H26N2O6/c1-47-23-7-3-5-21(17-23)19-41-37(43)29-13-9-25-27-11-15-31-36-32(40(46)42(39(31)45)20-22-6-4-8-24(18-22)48-2)16-12-28(34(27)36)26-10-14-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3
InChIKeyDGSJBKQSFJUGBB-UHFFFAOYSA-N
XLogP7.35
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
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 7,18-bis[(3-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 7,18-bis[(3-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 20661232) is 7,18-bis[(3-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 7,18-bis[(3-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 7,18-bis[(3-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 COc1cccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2cccc(OC)c2)C6=O)c1.
What is the InChIKey of 7,18-bis[(3-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 DGSJBKQSFJUGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O6/c1-47-23-7-3-5-21(17-23)19-41-37(43)29-13-9-25-27-11-15-31-36-32(40(46)42(39(31)45)20-22-6-4-8-24(18-22)48-2)16-12-28(34(27)36)26-10-14-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3.
What are the key properties of 7,18-bis[(3-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?
7,18-bis[(3-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 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[(3-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 20661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).