2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

C28H28N4O2 — CID 54587529

IUPAC2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIInChI=1S/C28H28N4O2/c1-19-9-8-13-23(30-19)15-29-27(33)25-17-32(16-22-12-6-7-14-24(22)25)18-26-20(2)34-28(31-26)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3,(H,29,33)
InChIKeyKTZOPPLFULGANJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.77
Rot. Bonds6

About 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide

2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 54587529) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID54587529
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESCc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIInChI=1S/C28H28N4O2/c1-19-9-8-13-23(30-19)15-29-27(33)25-17-32(16-22-12-6-7-14-24(22)25)18-26-20(2)34-28(31-26)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3,(H,29,33)
InChIKeyKTZOPPLFULGANJ-UHFFFAOYSA-N
XLogP4.77
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 54587529) is 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1.
What is the InChIKey of 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is KTZOPPLFULGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19-9-8-13-23(30-19)15-29-27(33)25-17-32(16-22-12-6-7-14-24(22)25)18-26-20(2)34-28(31-26)21-10-4-3-5-11-21/h3-14,25H,15-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide?
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 54587529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).