6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide

C19H18ClN3O5 — CID 127252532

About 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide

6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide (PubChem CID 127252532) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 127252532
• Molecular Formula: C19H18ClN3O5
• Molecular Weight: 403.82 g/mol
• Exact Mass: 403.09
• IUPAC Name: 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
• SMILES: COc1c2c(c(CNC(=O)c3ccc(Cl)nc3)c3c1C(=O)N(C)CC3)OCO2
• InChI: InChI=1S/C19H18ClN3O5/c1-23-6-5-11-12(8-22-18(24)10-3-4-13(20)21-7-10)15-17(28-9-27-15)16(26-2)14(11)19(23)25/h3-4,7H,5-6,8-9H2,1-2H3,(H,22,24)
• InChIKey: KXRYKPMTGMZCKJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.82
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide (CID 127252532) is 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide is COc1c2c(c(CNC(=O)c3ccc(Cl)nc3)c3c1C(=O)N(C)CC3)OCO2.

What is the InChIKey of 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?

The InChIKey is KXRYKPMTGMZCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-23-6-5-11-12(8-22-18(24)10-3-4-13(20)21-7-10)15-17(28-9-27-15)16(26-2)14(11)19(23)25/h3-4,7H,5-6,8-9H2,1-2H3,(H,22,24).

What are the key properties of 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide?

6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide has a molecular weight of 403.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 127252532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).