[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate

C41H69ClN4O9 — CID 143753526

IUPAC[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate
SMILESCC[C@@H](OC(=O)C(C)[C@@H](O)[C@H](C)[C@@H](OC1OC(C)CC(N(C)C)[C@H]1OCCCNc1nc(Cl)cc2ccccc12)[C@](C)(O)C[C@@H](C)CNC)[C@@](C)(O)C(C)O
InChIInChI=1S/C41H69ClN4O9/c1-12-32(41(8,51)28(6)47)54-38(49)27(5)34(48)26(4)36(40(7,50)22-24(2)23-43-9)55-39-35(31(46(10)11)20-25(3)53-39)52-19-15-18-44-37-30-17-14-13-16-29(30)21-33(42)45-37/h13-14,16-17,21,24-28,31-32,34-36,39,43,47-48,50-51H,12,15,18-20,22-23H2,1-11H3,(H,44,45)/t24-,25?,26+,27?,28?,31?,32-,34+,35-,36-,39?,40-,41+/m1/s1
InChIKeyBYFLFPXJGPDFMO-UHSCKAMXSA-N
MW797.47 g/mol
LogP4.61
Rot. Bonds22

About [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate

[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate (PubChem CID 143753526) has the molecular formula C41H69ClN4O9 and a molecular weight of 797.47 g/mol. Its IUPAC name is [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate.

Molecular Properties

Compound Name[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate
PubChem CID143753526
Molecular FormulaC41H69ClN4O9
Molecular Weight797.47 g/mol
Exact Mass796.48
IUPAC Name[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate
SMILESCC[C@@H](OC(=O)C(C)[C@@H](O)[C@H](C)[C@@H](OC1OC(C)CC(N(C)C)[C@H]1OCCCNc1nc(Cl)cc2ccccc12)[C@](C)(O)C[C@@H](C)CNC)[C@@](C)(O)C(C)O
InChIInChI=1S/C41H69ClN4O9/c1-12-32(41(8,51)28(6)47)54-38(49)27(5)34(48)26(4)36(40(7,50)22-24(2)23-43-9)55-39-35(31(46(10)11)20-25(3)53-39)52-19-15-18-44-37-30-17-14-13-16-29(30)21-33(42)45-37/h13-14,16-17,21,24-28,31-32,34-36,39,43,47-48,50-51H,12,15,18-20,22-23H2,1-11H3,(H,44,45)/t24-,25?,26+,27?,28?,31?,32-,34+,35-,36-,39?,40-,41+/m1/s1
InChIKeyBYFLFPXJGPDFMO-UHSCKAMXSA-N
XLogP4.61
TPSA175.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.47
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate?
The IUPAC name of [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate (CID 143753526) is [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate.
What is the SMILES notation for [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate?
The canonical SMILES for [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate is CC[C@@H](OC(=O)C(C)[C@@H](O)[C@H](C)[C@@H](OC1OC(C)CC(N(C)C)[C@H]1OCCCNc1nc(Cl)cc2ccccc12)[C@](C)(O)C[C@@H](C)CNC)[C@@](C)(O)C(C)O.
What is the InChIKey of [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate?
The InChIKey is BYFLFPXJGPDFMO-UHSCKAMXSA-N. The full InChI is InChI=1S/C41H69ClN4O9/c1-12-32(41(8,51)28(6)47)54-38(49)27(5)34(48)26(4)36(40(7,50)22-24(2)23-43-9)55-39-35(31(46(10)11)20-25(3)53-39)52-19-15-18-44-37-30-17-14-13-16-29(30)21-33(42)45-37/h13-14,16-17,21,24-28,31-32,34-36,39,43,47-48,50-51H,12,15,18-20,22-23H2,1-11H3,(H,44,45)/t24-,25?,26+,27?,28?,31?,32-,34+,35-,36-,39?,40-,41+/m1/s1.
What are the key properties of [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate?
[(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate has a molecular weight of 797.47 g/mol, XLogP of 4.61, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4,5-dihydroxy-4-methylhexan-3-yl] (3S,4S,5R,6R,8R)-5-[(3R)-3-[3-[(3-chloroisoquinolin-1-yl)amino]propoxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-2,4,6,8-tetramethyl-9-(methylamino)nonanoate is sourced from PubChem (CID 143753526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).