[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C36H56N2O9 — CID 163096356

IUPAC[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCOc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)CCNCC2)ccc1O
InChIInChI=1S/C36H56N2O9/c1-24(40)9-11-27(7-6-20-39)30(46-25(2)41)22-32(47-34(44)36-15-5-4-8-28(36)12-14-33(43)38-36)35(16-18-37-19-17-35)23-26-10-13-29(42)31(21-26)45-3/h10,13,21,24,27-28,30,32,37,39-40,42H,4-9,11-12,14-20,22-23H2,1-3H3,(H,38,43)/t24-,27+,28-,30-,32+,36-/m0/s1
InChIKeyXSNNGIFKVPGBRY-BAWINHPUSA-N
MW660.85 g/mol
LogP3.94
Rot. Bonds16

About [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 163096356) has the molecular formula C36H56N2O9 and a molecular weight of 660.85 g/mol. Its IUPAC name is [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

Compound Name[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID163096356
Molecular FormulaC36H56N2O9
Molecular Weight660.85 g/mol
Exact Mass660.40
IUPAC Name[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCOc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)CCNCC2)ccc1O
InChIInChI=1S/C36H56N2O9/c1-24(40)9-11-27(7-6-20-39)30(46-25(2)41)22-32(47-34(44)36-15-5-4-8-28(36)12-14-33(43)38-36)35(16-18-37-19-17-35)23-26-10-13-29(42)31(21-26)45-3/h10,13,21,24,27-28,30,32,37,39-40,42H,4-9,11-12,14-20,22-23H2,1-3H3,(H,38,43)/t24-,27+,28-,30-,32+,36-/m0/s1
InChIKeyXSNNGIFKVPGBRY-BAWINHPUSA-N
XLogP3.94
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.85
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate with MolForge

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Related Compounds

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163075769
[3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162837237
[(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate
CID 163097330
[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162840776
[3-acetyloxy-7-hydroxy-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162950180
[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[[(3R)-8-hydroxy-3-[1-(hydroxymethyl)cyclopentyl]-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163050854
[3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] 2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
CID 162978603
[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163085257
[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate
CID 162826076
[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162826044
[(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162823391
[1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate
CID 162833282

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The IUPAC name of [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 163096356) is [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.
What is the SMILES notation for [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The canonical SMILES for [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is COc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)CCNCC2)ccc1O.
What is the InChIKey of [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is XSNNGIFKVPGBRY-BAWINHPUSA-N. The full InChI is InChI=1S/C36H56N2O9/c1-24(40)9-11-27(7-6-20-39)30(46-25(2)41)22-32(47-34(44)36-15-5-4-8-28(36)12-14-33(43)38-36)35(16-18-37-19-17-35)23-26-10-13-29(42)31(21-26)45-3/h10,13,21,24,27-28,30,32,37,39-40,42H,4-9,11-12,14-20,22-23H2,1-3H3,(H,38,43)/t24-,27+,28-,30-,32+,36-/m0/s1.
What are the key properties of [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 660.85 g/mol, XLogP of 3.94, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 163096356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).