diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate

C38H50N2O9 — CID 90779330

IUPACdiethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate
SMILESC=CC(=O)N1CCc2cc(OC)c(OC)cc2[C@]12CCC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C1c2cc(OC)c(OC)cc2CCN1CC
InChIInChI=1S/C38H50N2O9/c1-9-33(41)40-18-14-25-20-30(45-6)32(47-8)22-27(25)38(40)16-15-37(35(42)48-11-3,36(43)49-12-4)23-28(38)34-26-21-31(46-7)29(44-5)19-24(26)13-17-39(34)10-2/h9,19-22,28,34H,1,10-18,23H2,2-8H3/t28-,34?,38+/m1/s1
InChIKeyYBHVRKQCQIJFFM-PKEGQARDSA-N
MW678.82 g/mol
LogP5.02
Rot. Bonds11

About diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate

diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate (PubChem CID 90779330) has the molecular formula C38H50N2O9 and a molecular weight of 678.82 g/mol. Its IUPAC name is diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate
PubChem CID90779330
Molecular FormulaC38H50N2O9
Molecular Weight678.82 g/mol
Exact Mass678.35
IUPAC Namediethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate
SMILESC=CC(=O)N1CCc2cc(OC)c(OC)cc2[C@]12CCC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C1c2cc(OC)c(OC)cc2CCN1CC
InChIInChI=1S/C38H50N2O9/c1-9-33(41)40-18-14-25-20-30(45-6)32(47-8)22-27(25)38(40)16-15-37(35(42)48-11-3,36(43)49-12-4)23-28(38)34-26-21-31(46-7)29(44-5)19-24(26)13-17-39(34)10-2/h9,19-22,28,34H,1,10-18,23H2,2-8H3/t28-,34?,38+/m1/s1
InChIKeyYBHVRKQCQIJFFM-PKEGQARDSA-N
XLogP5.02
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate with MolForge

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Related Compounds

ethyl 8,9-dimethoxy-2-methylidene-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 134932333
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
1-[2'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-4'-[4-(1-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-3-(methylamino)propan-1-one
CID 10234543
methyl (1R,2S,3R,10bR)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8,9-dimethoxy-3-methyl-2-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 135001643
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
[3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,4'-cyclohexane]-1'-yl]-[4-[2-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]methanone
CID 86592715

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate?
The IUPAC name of diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate (CID 90779330) is diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate.
What is the SMILES notation for diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate?
The canonical SMILES for diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate is C=CC(=O)N1CCc2cc(OC)c(OC)cc2[C@]12CCC(C(=O)OCC)(C(=O)OCC)C[C@@H]2C1c2cc(OC)c(OC)cc2CCN1CC.
What is the InChIKey of diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate?
The InChIKey is YBHVRKQCQIJFFM-PKEGQARDSA-N. The full InChI is InChI=1S/C38H50N2O9/c1-9-33(41)40-18-14-25-20-30(45-6)32(47-8)22-27(25)38(40)16-15-37(35(42)48-11-3,36(43)49-12-4)23-28(38)34-26-21-31(46-7)29(44-5)19-24(26)13-17-39(34)10-2/h9,19-22,28,34H,1,10-18,23H2,2-8H3/t28-,34?,38+/m1/s1.
What are the key properties of diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate?
diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate has a molecular weight of 678.82 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3'R)-3'-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-2-prop-2-enoylspiro[3,4-dihydroisoquinoline-1,4'-cyclohexane]-1',1'-dicarboxylate is sourced from PubChem (CID 90779330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).