2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one

C27H35ClN2O5 — CID 118582674

About 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one

2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 118582674) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one
• PubChem CID: 118582674
• Molecular Formula: C27H35ClN2O5
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one
• SMILES: CCCCOc1nc(C)cc(OC)c1CN1CCc2c(C)cc(C(O)C3CCOC3)c(Cl)c2C1=O
• InChI: InChI=1S/C27H35ClN2O5/c1-5-6-10-35-26-21(22(33-4)13-17(3)29-26)14-30-9-7-19-16(2)12-20(24(28)23(19)27(30)32)25(31)18-8-11-34-15-18/h12-13,18,25,31H,5-11,14-15H2,1-4H3
• InChIKey: JONPWUJZIQWRKS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	4.81
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 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one (CID 118582674) is 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one is CCCCOc1nc(C)cc(OC)c1CN1CCc2c(C)cc(C(O)C3CCOC3)c(Cl)c2C1=O.

What is the InChIKey of 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?

The InChIKey is JONPWUJZIQWRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-5-6-10-35-26-21(22(33-4)13-17(3)29-26)14-30-9-7-19-16(2)12-20(24(28)23(19)27(30)32)25(31)18-8-11-34-15-18/h12-13,18,25,31H,5-11,14-15H2,1-4H3.

What are the key properties of 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?

2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 503.04 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-butoxy-4-methoxy-6-methyl-3-pyridinyl)methyl]-8-chloro-7-[hydroxy(oxolan-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118582674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).