[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

C37H56N2O8 — CID 162978603

IUPAC[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
SMILESCOc1cc(CC2(C(CC(CCCC(C)O)OC(C)=O)OC(=O)C34CCCCC3CC3(CCCC3)C(=O)N4)CCNCC2)ccc1O
InChIInChI=1S/C37H56N2O8/c1-25(40)9-8-11-29(46-26(2)41)22-32(35(17-19-38-20-18-35)23-27-12-13-30(42)31(21-27)45-3)47-34(44)37-16-5-4-10-28(37)24-36(33(43)39-37)14-6-7-15-36/h12-13,21,25,28-29,32,38,40,42H,4-11,14-20,22-24H2,1-3H3,(H,39,43)
InChIKeyCOWMNQULIOBEOW-UHFFFAOYSA-N
MW656.86 g/mol
LogP5.11
Rot. Bonds13

About [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

[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 (PubChem CID 162978603) has the molecular formula C37H56N2O8 and a molecular weight of 656.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162978603
Molecular FormulaC37H56N2O8
Molecular Weight656.86 g/mol
Exact Mass656.40
IUPAC Name[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
SMILESCOc1cc(CC2(C(CC(CCCC(C)O)OC(C)=O)OC(=O)C34CCCCC3CC3(CCCC3)C(=O)N4)CCNCC2)ccc1O
InChIInChI=1S/C37H56N2O8/c1-25(40)9-8-11-29(46-26(2)41)22-32(35(17-19-38-20-18-35)23-27-12-13-30(42)31(21-27)45-3)47-34(44)37-16-5-4-10-28(37)24-36(33(43)39-37)14-6-7-15-36/h12-13,21,25,28-29,32,38,40,42H,4-11,14-20,22-24H2,1-3H3,(H,39,43)
InChIKeyCOWMNQULIOBEOW-UHFFFAOYSA-N
XLogP5.11
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [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 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
[(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
[(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
[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
[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
[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,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,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate
CID 163042079
[(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
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(CC2(C(CC(CCCC(C)O)OC(C)=O)OC(=O)C34CCCCC3CC3(CCCC3)C(=O)N4)CCNCC2)ccc1O.
What is the InChIKey of [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?
The InChIKey is COWMNQULIOBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O8/c1-25(40)9-8-11-29(46-26(2)41)22-32(35(17-19-38-20-18-35)23-27-12-13-30(42)31(21-27)45-3)47-34(44)37-16-5-4-10-28(37)24-36(33(43)39-37)14-6-7-15-36/h12-13,21,25,28-29,32,38,40,42H,4-11,14-20,22-24H2,1-3H3,(H,39,43).
What are the key properties of [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?
[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 has a molecular weight of 656.86 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162978603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).