8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate

C64H62Cl4N2O14 — CID 158728017

IUPAC8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3.COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3
InChIInChI=1S/2C32H31Cl2NO7/c2*1-32(2,3)42-31(38)35-16-22-15-28-21(12-20(22)13-26(35)30(37)39-4)14-27(36)29(41-28)19-6-8-23(9-7-19)40-17-18-5-10-24(33)25(34)11-18/h2*5-12,15,26,29H,13-14,16-17H2,1-4H3/t26-,29+;26-,29-/m00/s1
InChIKeyIKTDKMXPGOHIOP-GCYNSEQCSA-N
MW1225.01 g/mol
LogP13.31
Rot. Bonds10

About 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate

8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate (PubChem CID 158728017) has the molecular formula C64H62Cl4N2O14 and a molecular weight of 1225.01 g/mol. Its IUPAC name is 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate
PubChem CID158728017
Molecular FormulaC64H62Cl4N2O14
Molecular Weight1225.01 g/mol
Exact Mass1222.30
IUPAC Name8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3.COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3
InChIInChI=1S/2C32H31Cl2NO7/c2*1-32(2,3)42-31(38)35-16-22-15-28-21(12-20(22)13-26(35)30(37)39-4)14-27(36)29(41-28)19-6-8-23(9-7-19)40-17-18-5-10-24(33)25(34)11-18/h2*5-12,15,26,29H,13-14,16-17H2,1-4H3/t26-,29+;26-,29-/m00/s1
InChIKeyIKTDKMXPGOHIOP-GCYNSEQCSA-N
XLogP13.31
TPSA182.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.01
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate with MolForge

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Related Compounds

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
CID 58147777
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
CID 58147837
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
CID 58147838
(2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
CID 142598268
(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-2,4-dimethyl-9-(2,2,2-trifluoroethyl)-5,7,8,10-tetrahydro-3H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
CID 142598275
methyl (2S,8S)-4-acetyl-2-[4-[(1S)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
CID 142598279
methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
CID 142598303
methyl (2S,8S)-4-acetyl-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
CID 142598311
(2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-ethyl-9-[(3-fluorophenyl)methyl]-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
CID 142598332
methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-5-oxo-3,7,8,10-tetrahydro-2H-pyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
CID 142598407
methyl (2S,8S)-2-[4-[(1R)-1-(3,4-dichlorophenyl)propoxy]phenyl]-4-methyl-9-(2,2,2-trifluoroethyl)-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylate
CID 142598420
(2S,8S)-2-[4-[(R)-(3,4-dichlorophenyl)-(oxan-4-yl)methoxy]phenyl]-9-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8-carboxylic acid
CID 142598443

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate (CID 158728017) is 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3.COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3.
What is the InChIKey of 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate?
The InChIKey is IKTDKMXPGOHIOP-GCYNSEQCSA-N. The full InChI is InChI=1S/2C32H31Cl2NO7/c2*1-32(2,3)42-31(38)35-16-22-15-28-21(12-20(22)13-26(35)30(37)39-4)14-27(36)29(41-28)19-6-8-23(9-7-19)40-17-18-5-10-24(33)25(34)11-18/h2*5-12,15,26,29H,13-14,16-17H2,1-4H3/t26-,29+;26-,29-/m00/s1.
What are the key properties of 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate?
8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate has a molecular weight of 1225.01 g/mol, XLogP of 13.31, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 7-O-methyl (2R,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate;8-O-tert-butyl 7-O-methyl (2S,7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7,8-dicarboxylate is sourced from PubChem (CID 158728017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).