1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C26H30N2O4 — CID 69214435

About 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69214435) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
• PubChem CID: 69214435
• Molecular Formula: C26H30N2O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.22
• IUPAC Name: 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(C(=O)N3CCC[C@@H]3CO)c1)NC(C)(C)C2
• InChI: InChI=1S/C26H30N2O4/c1-26(2)15-19-9-10-21(32-3)13-22(19)23(27-26)14-24(30)17-6-4-7-18(12-17)25(31)28-11-5-8-20(28)16-29/h4,6-7,9-10,12-14,20,27,29H,5,8,11,15-16H2,1-3H3/t20-/m1/s1
• InChIKey: KABXKIWSNYMYJX-HXUWFJFHSA-N
• XLogP: 3.44
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?

The IUPAC name of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69214435) is 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

What is the SMILES notation for 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?

The canonical SMILES for 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is COc1ccc2c(c1)C(=CC(=O)c1cccc(C(=O)N3CCC[C@@H]3CO)c1)NC(C)(C)C2.

What is the InChIKey of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?

The InChIKey is KABXKIWSNYMYJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-26(2)15-19-9-10-21(32-3)13-22(19)23(27-26)14-24(30)17-6-4-7-18(12-17)25(31)28-11-5-8-20(28)16-29/h4,6-7,9-10,12-14,20,27,29H,5,8,11,15-16H2,1-3H3/t20-/m1/s1.

What are the key properties of 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?

1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 434.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69214435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).