7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate

C31H29Cl2NO7 — CID 58327512

IUPAC7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)=CO3
InChIInChI=1S/C31H29Cl2NO7/c1-31(2,3)41-30(36)34-15-21-14-27-26(13-20(21)12-25(34)29(35)37-4)39-17-28(40-27)19-6-8-22(9-7-19)38-16-18-5-10-23(32)24(33)11-18/h5-11,13-14,17,25H,12,15-16H2,1-4H3/t25-/m0/s1
InChIKeyJHJWDFMAUTZNMI-VWLOTQADSA-N
MW598.48 g/mol
LogP7.18
Rot. Bonds5

About 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate (PubChem CID 58327512) has the molecular formula C31H29Cl2NO7 and a molecular weight of 598.48 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
PubChem CID58327512
Molecular FormulaC31H29Cl2NO7
Molecular Weight598.48 g/mol
Exact Mass597.13
IUPAC Name7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)=CO3
InChIInChI=1S/C31H29Cl2NO7/c1-31(2,3)41-30(36)34-15-21-14-27-26(13-20(21)12-25(34)29(35)37-4)39-17-28(40-27)19-6-8-22(9-7-19)38-16-18-5-10-23(32)24(33)11-18/h5-11,13-14,17,25H,12,15-16H2,1-4H3/t25-/m0/s1
InChIKeyJHJWDFMAUTZNMI-VWLOTQADSA-N
XLogP7.18
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate with MolForge

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Related Compounds

7-O-tert-butyl 8-O-methyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 66719521
7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
CID 58327259
7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 66922871
tert-butyl (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
CID 67249432
(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
CID 142791505
tert-butyl (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 67250762
methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
CID 142598500
8-O-tert-butyl 9-O-methyl (9S)-4-[4-[2-acetyloxy-1-(3,4-dichlorophenyl)ethoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-8,9-dicarboxylate
CID 142598305
2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 146505575
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
9-O-tert-butyl 8-O-methyl (2S,8S)-2-(4-hydroxyphenyl)-4-methyl-2,3,5,7,8,10-hexahydropyrido[4,3-h][1,4]benzoxazepine-8,9-dicarboxylate
CID 142598552
methyl (4S,9S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(pyridin-2-ylmethyl)-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carboxylate
CID 142598701

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate (CID 58327512) is 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate is COC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)=CO3.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?
The InChIKey is JHJWDFMAUTZNMI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29Cl2NO7/c1-31(2,3)41-30(36)34-15-21-14-27-26(13-20(21)12-25(34)29(35)37-4)39-17-28(40-27)19-6-8-22(9-7-19)38-16-18-5-10-23(32)24(33)11-18/h5-11,13-14,17,25H,12,15-16H2,1-4H3/t25-/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate has a molecular weight of 598.48 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8,9-dihydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate is sourced from PubChem (CID 58327512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).