1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one

C27H28ClN3O — CID 134305818

About 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one

1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one (PubChem CID 134305818) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one
• PubChem CID: 134305818
• Molecular Formula: C27H28ClN3O
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.19
• IUPAC Name: 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one
• SMILES: C=C/C(=C\C)c1c(CN2C(=O)C(CC)(CCC)c3ccncc32)ncc2cc(Cl)ccc12
• InChI: InChI=1S/C27H28ClN3O/c1-5-12-27(8-4)22-11-13-29-16-24(22)31(26(27)32)17-23-25(18(6-2)7-3)21-10-9-20(28)14-19(21)15-30-23/h6-7,9-11,13-16H,2,5,8,12,17H2,1,3-4H3/b18-7+
• InChIKey: MWXKNUUSOGMSRL-CNHKJKLMSA-N
• XLogP: 6.87
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one?

The IUPAC name of 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one (CID 134305818) is 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one.

What is the SMILES notation for 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one?

The canonical SMILES for 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one is C=C/C(=C\C)c1c(CN2C(=O)C(CC)(CCC)c3ccncc32)ncc2cc(Cl)ccc12.

What is the InChIKey of 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one?

The InChIKey is MWXKNUUSOGMSRL-CNHKJKLMSA-N. The full InChI is InChI=1S/C27H28ClN3O/c1-5-12-27(8-4)22-11-13-29-16-24(22)31(26(27)32)17-23-25(18(6-2)7-3)21-10-9-20(28)14-19(21)15-30-23/h6-7,9-11,13-16H,2,5,8,12,17H2,1,3-4H3/b18-7+.

What are the key properties of 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one?

1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one has a molecular weight of 445.99 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one is sourced from PubChem (CID 134305818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).