N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine

C26H33N5O5S — CID 145264179

About N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine

N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine (PubChem CID 145264179) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine.

Molecular Properties

• Compound Name: N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine
• PubChem CID: 145264179
• Molecular Formula: C26H33N5O5S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine
• SMILES: CCC1CC(=O)NC1COc1ncc(NS(=O)c2cccnc2)c2cc(C=O)c(OC(C)C)cc12.CN
• InChI: InChI=1S/C25H28N4O5S.CH5N/c1-4-16-9-24(31)28-22(16)14-33-25-20-10-23(34-15(2)3)17(13-30)8-19(20)21(12-27-25)29-35(32)18-6-5-7-26-11-18;1-2/h5-8,10-13,15-16,22,29H,4,9,14H2,1-3H3,(H,28,31);2H2,1H3
• InChIKey: BRXLQHVPKHZIAQ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 145.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine?

The IUPAC name of N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine (CID 145264179) is N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine.

What is the SMILES notation for N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine?

The canonical SMILES for N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine is CCC1CC(=O)NC1COc1ncc(NS(=O)c2cccnc2)c2cc(C=O)c(OC(C)C)cc12.CN.

What is the InChIKey of N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine?

The InChIKey is BRXLQHVPKHZIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S.CH5N/c1-4-16-9-24(31)28-22(16)14-33-25-20-10-23(34-15(2)3)17(13-30)8-19(20)21(12-27-25)29-35(32)18-6-5-7-26-11-18;1-2/h5-8,10-13,15-16,22,29H,4,9,14H2,1-3H3,(H,28,31);2H2,1H3.

What are the key properties of N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine?

N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine has a molecular weight of 527.65 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-6-formyl-7-propan-2-yloxyisoquinolin-4-yl]pyridine-3-sulfinamide;methanamine is sourced from PubChem (CID 145264179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).