5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide

C25H21ClN4O2 — CID 55859531

About 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide

5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 55859531) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 55859531
• Molecular Formula: C25H21ClN4O2
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.14
• IUPAC Name: 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide
• SMILES: O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1cc(-c2cccc(Cl)c2)on1
• InChI: InChI=1S/C25H21ClN4O2/c26-21-7-3-6-19(12-21)23-13-22(29-32-23)25(31)28-15-17-8-9-24(27-14-17)30-11-10-18-4-1-2-5-20(18)16-30/h1-9,12-14H,10-11,15-16H2,(H,28,31)
• InChIKey: SRWJYSFHCQVTGZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide (CID 55859531) is 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1cc(-c2cccc(Cl)c2)on1.

What is the InChIKey of 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is SRWJYSFHCQVTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c26-21-7-3-6-19(12-21)23-13-22(29-32-23)25(31)28-15-17-8-9-24(27-14-17)30-11-10-18-4-1-2-5-20(18)16-30/h1-9,12-14H,10-11,15-16H2,(H,28,31).

What are the key properties of 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide?

5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 55859531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).