N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C27H25N5O5 — CID 44555605

About N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 44555605) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
• PubChem CID: 44555605
• Molecular Formula: C27H25N5O5
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
• SMILES: COc1cnc(C(=O)NCCO)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
• InChI: InChI=1S/C27H25N5O5/c1-37-21-14-31-24(26(35)29-10-12-33)23-22(21)19(13-30-23)25(34)27(36)32-11-8-17-16(15-32)5-4-6-18(17)20-7-2-3-9-28-20/h2-7,9,13-14,30,33H,8,10-12,15H2,1H3,(H,29,35)
• InChIKey: OUMDWLIDAVHZAS-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 44555605) is N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is COc1cnc(C(=O)NCCO)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.

What is the InChIKey of N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The InChIKey is OUMDWLIDAVHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-37-21-14-31-24(26(35)29-10-12-33)23-22(21)19(13-30-23)25(34)27(36)32-11-8-17-16(15-32)5-4-6-18(17)20-7-2-3-9-28-20/h2-7,9,13-14,30,33H,8,10-12,15H2,1H3,(H,29,35).

What are the key properties of N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-methoxy-3-[2-oxo-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 44555605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).