naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H29NO2 — CID 123937571

About naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 123937571) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 123937571
• Molecular Formula: C30H29NO2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.22
• IUPAC Name: naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC(C)c1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C30H29NO2/c1-21(2)22-14-16-27(17-15-22)33-20-26-18-24-9-3-4-10-25(24)19-31(26)30(32)29-13-7-11-23-8-5-6-12-28(23)29/h3-17,21,26H,18-20H2,1-2H3
• InChIKey: TXHASSBPDKSCHV-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 123937571) is naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)c1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1.

What is the InChIKey of naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is TXHASSBPDKSCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2/c1-21(2)22-14-16-27(17-15-22)33-20-26-18-24-9-3-4-10-25(24)19-31(26)30(32)29-13-7-11-23-8-5-6-12-28(23)29/h3-17,21,26H,18-20H2,1-2H3.

What are the key properties of naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 435.57 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-yl-[3-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 123937571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).