[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

C40H62N2O10 — CID 162950180

IUPAC[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
SMILESCC(=O)OC(CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(Cc2ccc(O)c3c2CC(CCO)CO3)CCNCC1)C(CCCO)CCC(C)O
InChIInChI=1S/C40H62N2O10/c1-26(45)8-9-29(6-5-20-43)34(51-27(2)46)23-35(52-38(49)40-15-4-3-7-31(40)11-13-36(48)42-40)39(16-18-41-19-17-39)24-30-10-12-33(47)37-32(30)22-28(14-21-44)25-50-37/h10,12,26,28-29,31,34-35,41,43-45,47H,3-9,11,13-25H2,1-2H3,(H,42,48)
InChIKeyZZOKQWQVWLJZNF-UHFFFAOYSA-N
MW730.94 g/mol
LogP3.86
Rot. Bonds17

About [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

[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 (PubChem CID 162950180) has the molecular formula C40H62N2O10 and a molecular weight of 730.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162950180
Molecular FormulaC40H62N2O10
Molecular Weight730.94 g/mol
Exact Mass730.44
IUPAC Name[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
SMILESCC(=O)OC(CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(Cc2ccc(O)c3c2CC(CCO)CO3)CCNCC1)C(CCCO)CCC(C)O
InChIInChI=1S/C40H62N2O10/c1-26(45)8-9-29(6-5-20-43)34(51-27(2)46)23-35(52-38(49)40-15-4-3-7-31(40)11-13-36(48)42-40)39(16-18-41-19-17-39)24-30-10-12-33(47)37-32(30)22-28(14-21-44)25-50-37/h10,12,26,28-29,31,34-35,41,43-45,47H,3-9,11,13-25H2,1-2H3,(H,42,48)
InChIKeyZZOKQWQVWLJZNF-UHFFFAOYSA-N
XLogP3.86
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(Cc2ccc(O)c3c2CC(CCO)CO3)CCNCC1)C(CCCO)CCC(C)O.
What is the InChIKey of [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?
The InChIKey is ZZOKQWQVWLJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2O10/c1-26(45)8-9-29(6-5-20-43)34(51-27(2)46)23-35(52-38(49)40-15-4-3-7-31(40)11-13-36(48)42-40)39(16-18-41-19-17-39)24-30-10-12-33(47)37-32(30)22-28(14-21-44)25-50-37/h10,12,26,28-29,31,34-35,41,43-45,47H,3-9,11,13-25H2,1-2H3,(H,42,48).
What are the key properties of [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?
[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 has a molecular weight of 730.94 g/mol, XLogP of 3.86, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162950180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).