7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione

C68H86N2O18 — CID 130291719

IUPAC7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione
SMILESCOCCCCCOc1cc(N2Cc3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2)c75)C(=O)N(c2cc(OCCCCCOC)c(OCCOCCOC)c(OCCOCCOC)c2)C6=O)cc(OCCOCCOC)c1OCCOCCOC
InChIInChI=1S/C68H86N2O18/c1-73-21-9-7-11-23-83-57-41-49(42-58(85-37-33-79-29-25-75-3)65(57)87-39-35-81-31-27-77-5)69-45-47-13-15-51-53-17-19-55-64-56(20-18-54(63(53)64)52-16-14-48(46-69)61(47)62(51)52)68(72)70(67(55)71)50-43-59(84-24-12-8-10-22-74-2)66(88-40-36-82-32-28-78-6)60(44-50)86-38-34-80-30-26-76-4/h13-20,41-44H,7-12,21-40,45-46H2,1-6H3
InChIKeyAMCFKJRXOQJNPJ-UHFFFAOYSA-N
MW1219.43 g/mol
LogP10.62
Rot. Bonds44

About 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione

7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione (PubChem CID 130291719) has the molecular formula C68H86N2O18 and a molecular weight of 1219.43 g/mol. Its IUPAC name is 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione.

Molecular Properties

Compound Name7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione
PubChem CID130291719
Molecular FormulaC68H86N2O18
Molecular Weight1219.43 g/mol
Exact Mass1218.59
IUPAC Name7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione
SMILESCOCCCCCOc1cc(N2Cc3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2)c75)C(=O)N(c2cc(OCCCCCOC)c(OCCOCCOC)c(OCCOCCOC)c2)C6=O)cc(OCCOCCOC)c1OCCOCCOC
InChIInChI=1S/C68H86N2O18/c1-73-21-9-7-11-23-83-57-41-49(42-58(85-37-33-79-29-25-75-3)65(57)87-39-35-81-31-27-77-5)69-45-47-13-15-51-53-17-19-55-64-56(20-18-54(63(53)64)52-16-14-48(46-69)61(47)62(51)52)68(72)70(67(55)71)50-43-59(84-24-12-8-10-22-74-2)66(88-40-36-82-32-28-78-6)60(44-50)86-38-34-80-30-26-76-4/h13-20,41-44H,7-12,21-40,45-46H2,1-6H3
InChIKeyAMCFKJRXOQJNPJ-UHFFFAOYSA-N
XLogP10.62
TPSA188.30 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.43
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione?
The IUPAC name of 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione (CID 130291719) is 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione.
What is the SMILES notation for 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione?
The canonical SMILES for 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione is COCCCCCOc1cc(N2Cc3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2)c75)C(=O)N(c2cc(OCCCCCOC)c(OCCOCCOC)c(OCCOCCOC)c2)C6=O)cc(OCCOCCOC)c1OCCOCCOC.
What is the InChIKey of 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione?
The InChIKey is AMCFKJRXOQJNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H86N2O18/c1-73-21-9-7-11-23-83-57-41-49(42-58(85-37-33-79-29-25-75-3)65(57)87-39-35-81-31-27-77-5)69-45-47-13-15-51-53-17-19-55-64-56(20-18-54(63(53)64)52-16-14-48(46-69)61(47)62(51)52)68(72)70(67(55)71)50-43-59(84-24-12-8-10-22-74-2)66(88-40-36-82-32-28-78-6)60(44-50)86-38-34-80-30-26-76-4/h13-20,41-44H,7-12,21-40,45-46H2,1-6H3.
What are the key properties of 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione?
7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione has a molecular weight of 1219.43 g/mol, XLogP of 10.62, 44 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[3,4-bis[2-(2-methoxyethoxy)ethoxy]-5-(5-methoxypentoxy)phenyl]-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-dione is sourced from PubChem (CID 130291719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).