7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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

C53H47N3O5 — CID 56637739

IUPAC7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(OCc2ccccc2)c2ncccc12)C5=O
InChIInChI=1S/C53H47N3O5/c1-3-5-7-12-17-33(18-13-8-6-4-2)55-50(57)39-24-20-34-36-22-26-41-48-42(27-23-37(46(36)48)35-21-25-40(51(55)58)47(39)45(34)35)53(60)56(52(41)59)43-28-29-44(49-38(43)19-14-30-54-49)61-31-32-15-10-9-11-16-32/h9-11,14-16,19-30,33H,3-8,12-13,17-18,31H2,1-2H3
InChIKeyVFMWCQPULCHVPT-UHFFFAOYSA-N
MW805.98 g/mol
LogP12.57
Rot. Bonds15

About 7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 56637739) has the molecular formula C53H47N3O5 and a molecular weight of 805.98 g/mol. Its IUPAC name is 7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 CID56637739
Molecular FormulaC53H47N3O5
Molecular Weight805.98 g/mol
Exact Mass805.35
IUPAC Name7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(OCc2ccccc2)c2ncccc12)C5=O
InChIInChI=1S/C53H47N3O5/c1-3-5-7-12-17-33(18-13-8-6-4-2)55-50(57)39-24-20-34-36-22-26-41-48-42(27-23-37(46(36)48)35-21-25-40(51(55)58)47(39)45(34)35)53(60)56(52(41)59)43-28-29-44(49-38(43)19-14-30-54-49)61-31-32-15-10-9-11-16-32/h9-11,14-16,19-30,33H,3-8,12-13,17-18,31H2,1-2H3
InChIKeyVFMWCQPULCHVPT-UHFFFAOYSA-N
XLogP12.57
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 56637739) is 7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(OCc2ccccc2)c2ncccc12)C5=O.
What is the InChIKey of 7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 VFMWCQPULCHVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N3O5/c1-3-5-7-12-17-33(18-13-8-6-4-2)55-50(57)39-24-20-34-36-22-26-41-48-42(27-23-37(46(36)48)35-21-25-40(51(55)58)47(39)45(34)35)53(60)56(52(41)59)43-28-29-44(49-38(43)19-14-30-54-49)61-31-32-15-10-9-11-16-32/h9-11,14-16,19-30,33H,3-8,12-13,17-18,31H2,1-2H3.
What are the key properties of 7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 805.98 g/mol, XLogP of 12.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-phenylmethoxyquinolin-5-yl)-18-tridecan-7-yl-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 56637739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).