methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate

C28H31FN4O4 — CID 137393976

About methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate

methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137393976) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 137393976
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(N2C(=O)C(Cc3ncc4cccc(F)c4c3CCCCO)c3cnccc32)CC1
• InChI: InChI=1S/C28H31FN4O4/c1-37-28(36)32-12-9-19(10-13-32)33-25-8-11-30-17-22(25)21(27(33)35)15-24-20(6-2-3-14-34)26-18(16-31-24)5-4-7-23(26)29/h4-5,7-8,11,16-17,19,21,34H,2-3,6,9-10,12-15H2,1H3
• InChIKey: HGNHIFBWIIIAIQ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137393976) is methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(N2C(=O)C(Cc3ncc4cccc(F)c4c3CCCCO)c3cnccc32)CC1.

What is the InChIKey of methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is HGNHIFBWIIIAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-37-28(36)32-12-9-19(10-13-32)33-25-8-11-30-17-22(25)21(27(33)35)15-24-20(6-2-3-14-34)26-18(16-31-24)5-4-7-23(26)29/h4-5,7-8,11,16-17,19,21,34H,2-3,6,9-10,12-15H2,1H3.

What are the key properties of methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate?

methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[5-fluoro-4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxo-3H-pyrrolo[3,2-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137393976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).