oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate

C32H34N2O5 — CID 177361221

IUPACoxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2C(C1)NC(C)=C(C(=O)OC1CCOCC1)[C@H]2c1cccc2cnccc12
InChIInChI=1S/C32H34N2O5/c1-19-29(32(36)39-22-11-14-38-15-12-22)30(25-8-5-6-20-18-33-13-10-23(20)25)31-26(34-19)16-21(17-27(31)35)24-7-3-4-9-28(24)37-2/h3-10,13,18,21-22,26,30-31,34H,11-12,14-17H2,1-2H3/t21-,26?,30-,31?/m1/s1
InChIKeyAZOHXXGNGLSDAZ-SEEZXGLGSA-N
MW526.63 g/mol
LogP5.06
Rot. Bonds5

About oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate

oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate (PubChem CID 177361221) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate
PubChem CID177361221
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Nameoxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2C(C1)NC(C)=C(C(=O)OC1CCOCC1)[C@H]2c1cccc2cnccc12
InChIInChI=1S/C32H34N2O5/c1-19-29(32(36)39-22-11-14-38-15-12-22)30(25-8-5-6-20-18-33-13-10-23(20)25)31-26(34-19)16-21(17-27(31)35)24-7-3-4-9-28(24)37-2/h3-10,13,18,21-22,26,30-31,34H,11-12,14-17H2,1-2H3/t21-,26?,30-,31?/m1/s1
InChIKeyAZOHXXGNGLSDAZ-SEEZXGLGSA-N
XLogP5.06
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

oxan-4-yl (4S,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-quinolin-5-yl-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate
CID 177361304
(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid
CID 177360993
cyclohexyl (4S)-4-isoquinolin-4-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361206
oxan-4-yl 4-(2-amino-1,3-thiazol-5-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361173
methoxybenzene;osmium;oxan-4-yl (4R)-3-acetyl-2-methanidyl-6-methyl-4-quinolin-5-yl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 177361176
oxan-4-yl (4S,7R)-4-(8-fluoroquinolin-4-yl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361209
4-(2-methoxyphenyl)oxane
CID 121009799
cyclooctyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847243
cyclohexyl (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691145
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73358168
ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374268

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate?
The IUPAC name of oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate (CID 177361221) is oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2C(C1)NC(C)=C(C(=O)OC1CCOCC1)[C@H]2c1cccc2cnccc12.
What is the InChIKey of oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate?
The InChIKey is AZOHXXGNGLSDAZ-SEEZXGLGSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-19-29(32(36)39-22-11-14-38-15-12-22)30(25-8-5-6-20-18-33-13-10-23(20)25)31-26(34-19)16-21(17-27(31)35)24-7-3-4-9-28(24)37-2/h3-10,13,18,21-22,26,30-31,34H,11-12,14-17H2,1-2H3/t21-,26?,30-,31?/m1/s1.
What are the key properties of oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate?
oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (4R,7R)-4-isoquinolin-5-yl-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).