N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C28H32N4O2 — CID 55801483

About N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 55801483) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

• Compound Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
• PubChem CID: 55801483
• Molecular Formula: C28H32N4O2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.25
• IUPAC Name: N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
• SMILES: CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccc(N2CCc3ccccc3C2)nc1
• InChI: InChI=1S/C28H32N4O2/c1-20(2)27(31-26(33)16-21-8-4-3-5-9-21)28(34)30-18-22-12-13-25(29-17-22)32-15-14-23-10-6-7-11-24(23)19-32/h3-13,17,20,27H,14-16,18-19H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: NOHDBOSEBRVNRT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?

The IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 55801483) is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

What is the SMILES notation for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?

The canonical SMILES for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccc(N2CCc3ccccc3C2)nc1.

What is the InChIKey of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?

The InChIKey is NOHDBOSEBRVNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-20(2)27(31-26(33)16-21-8-4-3-5-9-21)28(34)30-18-22-12-13-25(29-17-22)32-15-14-23-10-6-7-11-24(23)19-32/h3-13,17,20,27H,14-16,18-19H2,1-2H3,(H,30,34)(H,31,33).

What are the key properties of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 456.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 55801483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).