1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C31H28N4O2 — CID 152860576

About 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 152860576) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 152860576
• Molecular Formula: C31H28N4O2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.22
• IUPAC Name: 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1
• InChI: InChI=1S/C31H28N4O2/c1-3-31(37)35-14-11-23-17-24(8-9-26(23)20-35)29(36)16-22-7-6-21(2)27(15-22)18-30-33-13-10-28(34-30)25-5-4-12-32-19-25/h3-10,12-13,15,17,19H,1,11,14,16,18,20H2,2H3
• InChIKey: TXLHXEZYOKBYPA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 76.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 152860576) is 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2cc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1.

What is the InChIKey of 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is TXLHXEZYOKBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-3-31(37)35-14-11-23-17-24(8-9-26(23)20-35)29(36)16-22-7-6-21(2)27(15-22)18-30-33-13-10-28(34-30)25-5-4-12-32-19-25/h3-10,12-13,15,17,19H,1,11,14,16,18,20H2,2H3.

What are the key properties of 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 488.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 152860576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).