1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline

C33H41N — CID 172542924

About 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline

1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline (PubChem CID 172542924) has the molecular formula C33H41N and a molecular weight of 451.70 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline.

Molecular Properties

• Compound Name: 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
• PubChem CID: 172542924
• Molecular Formula: C33H41N
• Molecular Weight: 451.70 g/mol
• Exact Mass: 451.32
• IUPAC Name: 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
• SMILES: CC(C)C(c1ccc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2c1)(C(C)C)C(C)C
• InChI: InChI=1S/C33H41N/c1-21(2)33(22(3)4,23(5)6)27-14-15-29-25(19-27)16-17-34-31(29)26-18-24-12-10-11-13-28(24)30(20-26)32(7,8)9/h10-23H,1-9H3
• InChIKey: MXRPBSWCJKJGQX-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.70
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline?

The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline (CID 172542924) is 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline.

What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline?

The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline is CC(C)C(c1ccc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2c1)(C(C)C)C(C)C.

What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline?

The InChIKey is MXRPBSWCJKJGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N/c1-21(2)33(22(3)4,23(5)6)27-14-15-29-25(19-27)16-17-34-31(29)26-18-24-12-10-11-13-28(24)30(20-26)32(7,8)9/h10-23H,1-9H3.

What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline?

1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline has a molecular weight of 451.70 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline is sourced from PubChem (CID 172542924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).