[3-acetyloxy-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

C37H56N2O7 — CID 162824180

IUPAC[3-acetyloxy-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
SMILESCCCCCC(CC(OC(=O)C12CCCCC1CC1(CCCC1)C(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O
InChIInChI=1S/C37H56N2O7/c1-4-5-6-12-29(45-26(2)40)23-32(35(18-20-38-21-19-35)24-27-13-14-30(41)31(22-27)44-3)46-34(43)37-17-8-7-11-28(37)25-36(33(42)39-37)15-9-10-16-36/h13-14,22,28-29,32,38,41H,4-12,15-21,23-25H2,1-3H3,(H,39,42)
InChIKeyGKUQIUXXBZZQOB-UHFFFAOYSA-N
MW640.86 g/mol
LogP6.14
Rot. Bonds13

About [3-acetyloxy-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-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 162824180) has the molecular formula C37H56N2O7 and a molecular weight of 640.86 g/mol. Its IUPAC name is [3-acetyloxy-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-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 CID162824180
Molecular FormulaC37H56N2O7
Molecular Weight640.86 g/mol
Exact Mass640.41
IUPAC Name[3-acetyloxy-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
SMILESCCCCCC(CC(OC(=O)C12CCCCC1CC1(CCCC1)C(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O
InChIInChI=1S/C37H56N2O7/c1-4-5-6-12-29(45-26(2)40)23-32(35(18-20-38-21-19-35)24-27-13-14-30(41)31(22-27)44-3)46-34(43)37-17-8-7-11-28(37)25-36(33(42)39-37)15-9-10-16-36/h13-14,22,28-29,32,38,41H,4-12,15-21,23-25H2,1-3H3,(H,39,42)
InChIKeyGKUQIUXXBZZQOB-UHFFFAOYSA-N
XLogP6.14
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-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-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 162824180) is [3-acetyloxy-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-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-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 CCCCCC(CC(OC(=O)C12CCCCC1CC1(CCCC1)C(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O.
What is the InChIKey of [3-acetyloxy-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 GKUQIUXXBZZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O7/c1-4-5-6-12-29(45-26(2)40)23-32(35(18-20-38-21-19-35)24-27-13-14-30(41)31(22-27)44-3)46-34(43)37-17-8-7-11-28(37)25-36(33(42)39-37)15-9-10-16-36/h13-14,22,28-29,32,38,41H,4-12,15-21,23-25H2,1-3H3,(H,39,42).
What are the key properties of [3-acetyloxy-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-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 640.86 g/mol, XLogP of 6.14, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-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 162824180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).