tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H27BrN2O4 — CID 158102325

IUPACtert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1ccncc1CCC1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)30-22(28)26-12-10-15-13-17(24)6-7-18(15)20(26)8-5-16-14-25-11-9-19(16)21(27)29-4/h6-7,9,11,13-14,20H,5,8,10,12H2,1-4H3
InChIKeyUPHXBCQLHZLSRZ-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158102325) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID158102325
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Nametert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1ccncc1CCC1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27BrN2O4/c1-23(2,3)30-22(28)26-12-10-15-13-17(24)6-7-18(15)20(26)8-5-16-14-25-11-9-19(16)21(27)29-4/h6-7,9,11,13-14,20H,5,8,10,12H2,1-4H3
InChIKeyUPHXBCQLHZLSRZ-UHFFFAOYSA-N
XLogP5.10
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158102325) is tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)c1ccncc1CCC1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UPHXBCQLHZLSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-23(2,3)30-22(28)26-12-10-15-13-17(24)6-7-18(15)20(26)8-5-16-14-25-11-9-19(16)21(27)29-4/h6-7,9,11,13-14,20H,5,8,10,12H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158102325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).