7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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

C64H48N8O6 — CID 102175309

IUPAC7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1OCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1)c64)C(=O)N(OCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C5=O
InChIInChI=1S/C64H48N8O6/c73-61-45-25-21-41-43-23-27-47-60-48(64(76)72(63(47)75)78-34-14-2-4-16-40-37-55(51-19-7-11-31-67-51)70-56(38-40)52-20-8-12-32-68-52)28-24-44(58(43)60)42-22-26-46(59(45)57(41)42)62(74)71(61)77-33-13-1-3-15-39-35-53(49-17-5-9-29-65-49)69-54(36-39)50-18-6-10-30-66-50/h5-12,17-32,35-38H,1-4,13-16,33-34H2
InChIKeyMIEOIGDCPWTDHJ-UHFFFAOYSA-N
MW1025.14 g/mol
LogP12.66
Rot. Bonds18

About 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 102175309) has the molecular formula C64H48N8O6 and a molecular weight of 1025.14 g/mol. Its IUPAC name is 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 CID102175309
Molecular FormulaC64H48N8O6
Molecular Weight1025.14 g/mol
Exact Mass1024.37
IUPAC Name7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1OCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1)c64)C(=O)N(OCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C5=O
InChIInChI=1S/C64H48N8O6/c73-61-45-25-21-41-43-23-27-47-60-48(64(76)72(63(47)75)78-34-14-2-4-16-40-37-55(51-19-7-11-31-67-51)70-56(38-40)52-20-8-12-32-68-52)28-24-44(58(43)60)42-22-26-46(59(45)57(41)42)62(74)71(61)77-33-13-1-3-15-39-35-53(49-17-5-9-29-65-49)69-54(36-39)50-18-6-10-30-66-50/h5-12,17-32,35-38H,1-4,13-16,33-34H2
InChIKeyMIEOIGDCPWTDHJ-UHFFFAOYSA-N
XLogP12.66
TPSA170.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.14
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 102175309) is 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1OCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1)c64)C(=O)N(OCCCCCc1cc(-c2ccccn2)nc(-c2ccccn2)c1)C5=O.
What is the InChIKey of 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 MIEOIGDCPWTDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N8O6/c73-61-45-25-21-41-43-23-27-47-60-48(64(76)72(63(47)75)78-34-14-2-4-16-40-37-55(51-19-7-11-31-67-51)70-56(38-40)52-20-8-12-32-68-52)28-24-44(58(43)60)42-22-26-46(59(45)57(41)42)62(74)71(61)77-33-13-1-3-15-39-35-53(49-17-5-9-29-65-49)69-54(36-39)50-18-6-10-30-66-50/h5-12,17-32,35-38H,1-4,13-16,33-34H2.
What are the key properties of 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 1025.14 g/mol, XLogP of 12.66, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[5-(2,6-dipyridin-2-yl-4-pyridinyl)pentoxy]-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 102175309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).