ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate

C20H24N2O4 — CID 56861128

IUPACethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H24N2O4/c1-2-26-20(25)15-9-21-16-6-4-3-5-14(16)19(15)22-10-12-7-17(23)18(24)8-13(12)11-22/h3-6,9,12-13,17-18,23-24H,2,7-8,10-11H2,1H3/t12-,13+,17-,18-/m0/s1
InChIKeyOMGBXEWWJXKEOC-GGNLRSJOSA-N
MW356.42 g/mol
LogP1.98
Rot. Bonds3

About ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate

ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate (PubChem CID 56861128) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate
PubChem CID56861128
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H24N2O4/c1-2-26-20(25)15-9-21-16-6-4-3-5-14(16)19(15)22-10-12-7-17(23)18(24)8-13(12)11-22/h3-6,9,12-13,17-18,23-24H,2,7-8,10-11H2,1H3/t12-,13+,17-,18-/m0/s1
InChIKeyOMGBXEWWJXKEOC-GGNLRSJOSA-N
XLogP1.98
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

1-(3-ethoxycarbonylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047501
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
ethyl 4-[4-(2-methylpropyl)-3-oxopiperazin-1-yl]quinoline-3-carboxylate
CID 133498568
ethyl 4-[4-(phenylcarbamoyl)piperidin-1-yl]quinoline-3-carboxylate
CID 49428479
ethyl 4-[2-(furan-2-yl)morpholin-4-yl]quinoline-3-carboxylate
CID 133347314
ethyl 4-[4-[(2-fluorobenzoyl)amino]piperidin-1-yl]quinoline-3-carboxylate
CID 133277748
ethyl 4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylate
CID 133476406
ethyl 4-[3-[(5-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133277758
ethane;ethyl 4-aminoquinoline-3-carboxylate
CID 143157176
ethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133305532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate (CID 56861128) is ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate?
The InChIKey is OMGBXEWWJXKEOC-GGNLRSJOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-26-20(25)15-9-21-16-6-4-3-5-14(16)19(15)22-10-12-7-17(23)18(24)8-13(12)11-22/h3-6,9,12-13,17-18,23-24H,2,7-8,10-11H2,1H3/t12-,13+,17-,18-/m0/s1.
What are the key properties of ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate?
ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]quinoline-3-carboxylate is sourced from PubChem (CID 56861128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).