2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide

C25H21BrN2O3 — CID 134131462

IUPAC2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide
SMILESCOc1cc(Br)ccc1-n1cc(C(=O)NCCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C25H21BrN2O3/c1-31-23-15-18(26)11-12-22(23)28-16-21(19-9-5-6-10-20(19)25(28)30)24(29)27-14-13-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,27,29)
InChIKeyDQJQDONKCMXMQJ-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.73
Rot. Bonds6

About 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide

2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide (PubChem CID 134131462) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide
PubChem CID134131462
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC Name2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide
SMILESCOc1cc(Br)ccc1-n1cc(C(=O)NCCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C25H21BrN2O3/c1-31-23-15-18(26)11-12-22(23)28-16-21(19-9-5-6-10-20(19)25(28)30)24(29)27-14-13-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,27,29)
InChIKeyDQJQDONKCMXMQJ-UHFFFAOYSA-N
XLogP4.73
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide (CID 134131462) is 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide is COc1cc(Br)ccc1-n1cc(C(=O)NCCc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide?
The InChIKey is DQJQDONKCMXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-31-23-15-18(26)11-12-22(23)28-16-21(19-9-5-6-10-20(19)25(28)30)24(29)27-14-13-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H,27,29).
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide?
2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-1-oxo-N-(2-phenylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 134131462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).