(3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid

C17H21Br2NO5 — CID 44596874

IUPAC(3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid
SMILESCOc1c(Br)cc2c(c1Br)CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C2
InChIInChI=1S/C17H21Br2NO5/c1-16(2,3)25-15(23)20-8-10-9(7-17(20,4)14(21)22)6-11(18)13(24-5)12(10)19/h6H,7-8H2,1-5H3,(H,21,22)/t17-/m1/s1
InChIKeyYIJKTCHPLQBVOE-QGZVFWFLSA-N
MW479.17 g/mol
LogP4.36
Rot. Bonds2

About (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid

(3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 44596874) has the molecular formula C17H21Br2NO5 and a molecular weight of 479.17 g/mol. Its IUPAC name is (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID44596874
Molecular FormulaC17H21Br2NO5
Molecular Weight479.17 g/mol
Exact Mass476.98
IUPAC Name(3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid
SMILESCOc1c(Br)cc2c(c1Br)CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C2
InChIInChI=1S/C17H21Br2NO5/c1-16(2,3)25-15(23)20-8-10-9(7-17(20,4)14(21)22)6-11(18)13(24-5)12(10)19/h6H,7-8H2,1-5H3,(H,21,22)/t17-/m1/s1
InChIKeyYIJKTCHPLQBVOE-QGZVFWFLSA-N
XLogP4.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid (CID 44596874) is (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid is COc1c(Br)cc2c(c1Br)CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)O)C2.
What is the InChIKey of (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is YIJKTCHPLQBVOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21Br2NO5/c1-16(2,3)25-15(23)20-8-10-9(7-17(20,4)14(21)22)6-11(18)13(24-5)12(10)19/h6H,7-8H2,1-5H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid?
(3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 479.17 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,8-dibromo-7-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 44596874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).