3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide

C28H34N2O3 — CID 90723525

About 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide

3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide (PubChem CID 90723525) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide
• PubChem CID: 90723525
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide
• SMILES: COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)CCC3CCCC3)c1)=NC(C)(C)C2
• InChI: InChI=1S/C28H34N2O3/c1-28(2)18-21-12-13-23(33-3)16-24(21)25(30-28)17-26(31)20-9-6-10-22(15-20)29-27(32)14-11-19-7-4-5-8-19/h6,9-10,12-13,15-16,19H,4-5,7-8,11,14,17-18H2,1-3H3,(H,29,32)
• InChIKey: NFFDTQWUARXELS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide?

The IUPAC name of 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide (CID 90723525) is 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)CCC3CCCC3)c1)=NC(C)(C)C2.

What is the InChIKey of 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide?

The InChIKey is NFFDTQWUARXELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-28(2)18-21-12-13-23(33-3)16-24(21)25(30-28)17-26(31)20-9-6-10-22(15-20)29-27(32)14-11-19-7-4-5-8-19/h6,9-10,12-13,15-16,19H,4-5,7-8,11,14,17-18H2,1-3H3,(H,29,32).

What are the key properties of 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide?

3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide has a molecular weight of 446.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]propanamide is sourced from PubChem (CID 90723525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).