methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate

C22H27NO4 — CID 56850624

IUPACmethyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](Cc2ccccc2)c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C22H27NO4/c1-23-11-10-16-13-19(25-2)20(26-3)14-17(16)18(21(23)22(24)27-4)12-15-8-6-5-7-9-15/h5-9,13-14,18,21H,10-12H2,1-4H3/t18-,21-/m1/s1
InChIKeyKDCVKKCZNPMAFR-WIYYLYMNSA-N
MW369.46 g/mol
LogP3.06
Rot. Bonds5

About methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate

methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate (PubChem CID 56850624) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate
PubChem CID56850624
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H](Cc2ccccc2)c2cc(OC)c(OC)cc2CCN1C
InChIInChI=1S/C22H27NO4/c1-23-11-10-16-13-19(25-2)20(26-3)14-17(16)18(21(23)22(24)27-4)12-15-8-6-5-7-9-15/h5-9,13-14,18,21H,10-12H2,1-4H3/t18-,21-/m1/s1
InChIKeyKDCVKKCZNPMAFR-WIYYLYMNSA-N
XLogP3.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate with MolForge

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Related Compounds

(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742765
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
CID 53494514
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid
CID 11561591
4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 24762885
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424
methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide
CID 56850620

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate (CID 56850624) is methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate is COC(=O)[C@H]1[C@H](Cc2ccccc2)c2cc(OC)c(OC)cc2CCN1C.
What is the InChIKey of methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate?
The InChIKey is KDCVKKCZNPMAFR-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H27NO4/c1-23-11-10-16-13-19(25-2)20(26-3)14-17(16)18(21(23)22(24)27-4)12-15-8-6-5-7-9-15/h5-9,13-14,18,21H,10-12H2,1-4H3/t18-,21-/m1/s1.
What are the key properties of methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate?
methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate is sourced from PubChem (CID 56850624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).