[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C21H26ClNO4 — CID 11930628

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C21H26ClNO4/c22-17-7-8-19-15(11-17)10-16(12-26-19)21(25)27-13-20(24)23-9-3-5-14-4-1-2-6-18(14)23/h7-8,11,14,16,18H,1-6,9-10,12-13H2/t14-,16+,18-/m0/s1
InChIKeyUWVNLQLTGKSYII-LESCRADOSA-N
MW391.90 g/mol
LogP3.62
Rot. Bonds3

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 11930628) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID11930628
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C21H26ClNO4/c22-17-7-8-19-15(11-17)10-16(12-26-19)21(25)27-13-20(24)23-9-3-5-14-4-1-2-6-18(14)23/h7-8,11,14,16,18H,1-6,9-10,12-13H2/t14-,16+,18-/m0/s1
InChIKeyUWVNLQLTGKSYII-LESCRADOSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
[2-(aminomethyl)pyrrolidin-1-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 119631032
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420734
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344036
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 11930628) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCC(=O)N1CCC[C@@H]2CCCC[C@@H]21)[C@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is UWVNLQLTGKSYII-LESCRADOSA-N. The full InChI is InChI=1S/C21H26ClNO4/c22-17-7-8-19-15(11-17)10-16(12-26-19)21(25)27-13-20(24)23-9-3-5-14-4-1-2-6-18(14)23/h7-8,11,14,16,18H,1-6,9-10,12-13H2/t14-,16+,18-/m0/s1.
What are the key properties of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 11930628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).