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

C22H28N4O2 — CID 121376993

IUPAC1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4ccccc43)nn2C2CCOCC2)C1
InChIInChI=1S/C22H28N4O2/c1-16(27)24-12-8-21-19(15-24)22(23-26(21)18-9-13-28-14-10-18)25-11-4-6-17-5-2-3-7-20(17)25/h2-3,5,7,18H,4,6,8-15H2,1H3
InChIKeyVFRGCCFNGBFNMK-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.22
Rot. Bonds2

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

1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121376993) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121376993
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4ccccc43)nn2C2CCOCC2)C1
InChIInChI=1S/C22H28N4O2/c1-16(27)24-12-8-21-19(15-24)22(23-26(21)18-9-13-28-14-10-18)25-11-4-6-17-5-2-3-7-20(17)25/h2-3,5,7,18H,4,6,8-15H2,1H3
InChIKeyVFRGCCFNGBFNMK-UHFFFAOYSA-N
XLogP3.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121376993) is 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4ccccc43)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is VFRGCCFNGBFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(27)24-12-8-21-19(15-24)22(23-26(21)18-9-13-28-14-10-18)25-11-4-6-17-5-2-3-7-20(17)25/h2-3,5,7,18H,4,6,8-15H2,1H3.
What are the key properties of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121376993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).