3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C28H30N2O3 — CID 6625150

IUPAC3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)N(C)c3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C28H30N2O3/c1-18(2)19-10-14-21(15-11-19)29(3)28(32)25-23-8-6-7-9-24(23)27(31)30(4)26(25)20-12-16-22(33-5)17-13-20/h6-18,25-26H,1-5H3
InChIKeyHBBWJLHBJYUNGP-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.39
Rot. Bonds5

About 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 6625150) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID6625150
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)N(C)c3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C28H30N2O3/c1-18(2)19-10-14-21(15-11-19)29(3)28(32)25-23-8-6-7-9-24(23)27(31)30(4)26(25)20-12-16-22(33-5)17-13-20/h6-18,25-26H,1-5H3
InChIKeyHBBWJLHBJYUNGP-UHFFFAOYSA-N
XLogP5.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 6625150) is 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)N(C)c3ccc(C(C)C)cc3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HBBWJLHBJYUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18(2)19-10-14-21(15-11-19)29(3)28(32)25-23-8-6-7-9-24(23)27(31)30(4)26(25)20-12-16-22(33-5)17-13-20/h6-18,25-26H,1-5H3.
What are the key properties of 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N,2-dimethyl-1-oxo-N-(4-propan-2-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 6625150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).