methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate

C23H27BrN2O4 — CID 89499130

IUPACmethyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2(C)C
InChIInChI=1S/C23H27BrN2O4/c1-22(2,3)30-21(28)19-17(24)10-11-18(25-19)26-12-15-14(20(27)29-6)8-7-9-16(15)23(4,5)13-26/h7-11H,12-13H2,1-6H3
InChIKeyVFKYBCYZRFHCCH-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.88
Rot. Bonds3

About methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate

methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate (PubChem CID 89499130) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate
PubChem CID89499130
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Namemethyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2(C)C
InChIInChI=1S/C23H27BrN2O4/c1-22(2,3)30-21(28)19-17(24)10-11-18(25-19)26-12-15-14(20(27)29-6)8-7-9-16(15)23(4,5)13-26/h7-11H,12-13H2,1-6H3
InChIKeyVFKYBCYZRFHCCH-UHFFFAOYSA-N
XLogP4.88
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate?
The IUPAC name of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate (CID 89499130) is methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate.
What is the SMILES notation for methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate?
The canonical SMILES for methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate is COC(=O)c1cccc2c1CN(c1ccc(Br)c(C(=O)OC(C)(C)C)n1)CC2(C)C.
What is the InChIKey of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate?
The InChIKey is VFKYBCYZRFHCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-22(2,3)30-21(28)19-17(24)10-11-18(25-19)26-12-15-14(20(27)29-6)8-7-9-16(15)23(4,5)13-26/h7-11H,12-13H2,1-6H3.
What are the key properties of methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate?
methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4,4-dimethyl-1,3-dihydroisoquinoline-8-carboxylate is sourced from PubChem (CID 89499130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).