N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

C26H27N3O4 — CID 29147511

About N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 29147511) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 29147511
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)CC2
• InChI: InChI=1S/C26H27N3O4/c1-32-23-14-19-10-12-29(17-21(19)15-24(23)33-2)26(31)22(13-18-7-4-3-5-8-18)28-25(30)20-9-6-11-27-16-20/h3-9,11,14-16,22H,10,12-13,17H2,1-2H3,(H,28,30)/t22-/m0/s1
• InChIKey: MBPATCMYNPVFAB-QFIPXVFZSA-N
• XLogP: 3.02
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (CID 29147511) is N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)CC2.

What is the InChIKey of N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?

The InChIKey is MBPATCMYNPVFAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-23-14-19-10-12-29(17-21(19)15-24(23)33-2)26(31)22(13-18-7-4-3-5-8-18)28-25(30)20-9-6-11-27-16-20/h3-9,11,14-16,22H,10,12-13,17H2,1-2H3,(H,28,30)/t22-/m0/s1.

What are the key properties of N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 29147511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).