(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C28H32Cl2N2O7 — CID 160578521

IUPAC(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCC(=O)N1Cc2ccc(Cl)cc2C[C@@H]1C(=O)O.COC(=O)[C@H]1Cc2cc(Cl)ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClNO4.C12H12ClNO3/c1-16(2,3)22-15(20)18-9-10-5-6-12(17)7-11(10)8-13(18)14(19)21-4;1-7(15)14-6-8-2-3-10(13)4-9(8)5-11(14)12(16)17/h5-7,13H,8-9H2,1-4H3;2-4,11H,5-6H2,1H3,(H,16,17)/t13-;11-/m11/s1
InChIKeyRBLWHLDKLBOCCK-XOLGZOETSA-N
MW579.48 g/mol
LogP4.87
Rot. Bonds2

About (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 160578521) has the molecular formula C28H32Cl2N2O7 and a molecular weight of 579.48 g/mol. Its IUPAC name is (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID160578521
Molecular FormulaC28H32Cl2N2O7
Molecular Weight579.48 g/mol
Exact Mass578.16
IUPAC Name(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCC(=O)N1Cc2ccc(Cl)cc2C[C@@H]1C(=O)O.COC(=O)[C@H]1Cc2cc(Cl)ccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClNO4.C12H12ClNO3/c1-16(2,3)22-15(20)18-9-10-5-6-12(17)7-11(10)8-13(18)14(19)21-4;1-7(15)14-6-8-2-3-10(13)4-9(8)5-11(14)12(16)17/h5-7,13H,8-9H2,1-4H3;2-4,11H,5-6H2,1H3,(H,16,17)/t13-;11-/m11/s1
InChIKeyRBLWHLDKLBOCCK-XOLGZOETSA-N
XLogP4.87
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 46900441
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 68715090
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
CID 159632643

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 160578521) is (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is CC(=O)N1Cc2ccc(Cl)cc2C[C@@H]1C(=O)O.COC(=O)[C@H]1Cc2cc(Cl)ccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is RBLWHLDKLBOCCK-XOLGZOETSA-N. The full InChI is InChI=1S/C16H20ClNO4.C12H12ClNO3/c1-16(2,3)22-15(20)18-9-10-5-6-12(17)7-11(10)8-13(18)14(19)21-4;1-7(15)14-6-8-2-3-10(13)4-9(8)5-11(14)12(16)17/h5-7,13H,8-9H2,1-4H3;2-4,11H,5-6H2,1H3,(H,16,17)/t13-;11-/m11/s1.
What are the key properties of (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
(3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 579.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-6-chloro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-O-tert-butyl 3-O-methyl (3R)-6-chloro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 160578521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).