(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione

C40H44N4O6 — CID 10556451

IUPAC(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione
SMILESCOc1ccc2nccc([C@@H]3OC(=O)C[C@H]4CN5CC[C@H]4C[C@@H]5[C@H](c4ccnc5ccc(OC)cc45)OC(=O)C[C@H]4CN5CC[C@H]4C[C@H]35)c2c1
InChIInChI=1S/C40H44N4O6/c1-47-27-3-5-33-31(19-27)29(7-11-41-33)39-35-15-23-9-13-43(35)21-26(23)18-38(46)50-40(30-8-12-42-34-6-4-28(48-2)20-32(30)34)36-16-24-10-14-44(36)22-25(24)17-37(45)49-39/h3-8,11-12,19-20,23-26,35-36,39-40H,9-10,13-18,21-22H2,1-2H3/t23-,24-,25-,26-,35+,36+,39-,40-/m0/s1
InChIKeyYFOONLOOWQPBCD-FHAQLIAZSA-N
MW676.81 g/mol
LogP5.88
Rot. Bonds4

About (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione

(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione (PubChem CID 10556451) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione.

Molecular Properties

Compound Name(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione
PubChem CID10556451
Molecular FormulaC40H44N4O6
Molecular Weight676.81 g/mol
Exact Mass676.33
IUPAC Name(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione
SMILESCOc1ccc2nccc([C@@H]3OC(=O)C[C@H]4CN5CC[C@H]4C[C@@H]5[C@H](c4ccnc5ccc(OC)cc45)OC(=O)C[C@H]4CN5CC[C@H]4C[C@H]35)c2c1
InChIInChI=1S/C40H44N4O6/c1-47-27-3-5-33-31(19-27)29(7-11-41-33)39-35-15-23-9-13-43(35)21-26(23)18-38(46)50-40(30-8-12-42-34-6-4-28(48-2)20-32(30)34)36-16-24-10-14-44(36)22-25(24)17-37(45)49-39/h3-8,11-12,19-20,23-26,35-36,39-40H,9-10,13-18,21-22H2,1-2H3/t23-,24-,25-,26-,35+,36+,39-,40-/m0/s1
InChIKeyYFOONLOOWQPBCD-FHAQLIAZSA-N
XLogP5.88
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione with MolForge

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Related Compounds

(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 135027298
(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
CID 171780647
4-[[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
CID 142080234
(5R)-5-(6-methoxyquinolin-4-yl)-3-[3-(methylamino)propyl]-1,3-oxazolidin-2-one
CID 68839809
4-[[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
CID 175826429
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-trimethylsilane
CID 585807
[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
CID 10762459
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;trihydrate
CID 68846656

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione?
The IUPAC name of (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione (CID 10556451) is (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione.
What is the SMILES notation for (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione?
The canonical SMILES for (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione is COc1ccc2nccc([C@@H]3OC(=O)C[C@H]4CN5CC[C@H]4C[C@@H]5[C@H](c4ccnc5ccc(OC)cc45)OC(=O)C[C@H]4CN5CC[C@H]4C[C@H]35)c2c1.
What is the InChIKey of (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione?
The InChIKey is YFOONLOOWQPBCD-FHAQLIAZSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-47-27-3-5-33-31(19-27)29(7-11-41-33)39-35-15-23-9-13-43(35)21-26(23)18-38(46)50-40(30-8-12-42-34-6-4-28(48-2)20-32(30)34)36-16-24-10-14-44(36)22-25(24)17-37(45)49-39/h3-8,11-12,19-20,23-26,35-36,39-40H,9-10,13-18,21-22H2,1-2H3/t23-,24-,25-,26-,35+,36+,39-,40-/m0/s1.
What are the key properties of (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione?
(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione has a molecular weight of 676.81 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione is sourced from PubChem (CID 10556451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).