1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H27ClN4O2 — CID 121376978

About 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121376978) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121376978
• Molecular Formula: C22H27ClN4O2
• Molecular Weight: 414.94 g/mol
• Exact Mass: 414.18
• IUPAC Name: 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCC(C)c4ccc(Cl)cc43)nn2C2CCOC2)C1
• InChI: InChI=1S/C22H27ClN4O2/c1-14-5-9-26(21-11-16(23)3-4-18(14)21)22-19-12-25(15(2)28)8-6-20(19)27(24-22)17-7-10-29-13-17/h3-4,11,14,17H,5-10,12-13H2,1-2H3
• InChIKey: APFJRLMEKNZOBF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.94
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121376978) is 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCC(C)c4ccc(Cl)cc43)nn2C2CCOC2)C1.

What is the InChIKey of 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is APFJRLMEKNZOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-14-5-9-26(21-11-16(23)3-4-18(14)21)22-19-12-25(15(2)28)8-6-20(19)27(24-22)17-7-10-29-13-17/h3-4,11,14,17H,5-10,12-13H2,1-2H3.

What are the key properties of 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 414.94 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(7-chloro-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121376978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).