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

C26H32N6O — CID 121373490

IUPAC1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
SMILESC=CN1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2C2CCOCC2)C1
InChIInChI=1S/C26H32N6O/c1-3-30-12-8-25-23(18-30)26(28-32(25)22-9-13-33-14-10-22)31-11-4-5-20-15-19(6-7-24(20)31)21-16-27-29(2)17-21/h3,6-7,15-17,22H,1,4-5,8-14,18H2,2H3
InChIKeyPPHIJGNRELVFFE-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.22
Rot. Bonds4

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

1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline (PubChem CID 121373490) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
PubChem CID121373490
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
SMILESC=CN1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2C2CCOCC2)C1
InChIInChI=1S/C26H32N6O/c1-3-30-12-8-25-23(18-30)26(28-32(25)22-9-13-33-14-10-22)31-11-4-5-20-15-19(6-7-24(20)31)21-16-27-29(2)17-21/h3,6-7,15-17,22H,1,4-5,8-14,18H2,2H3
InChIKeyPPHIJGNRELVFFE-UHFFFAOYSA-N
XLogP4.22
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline (CID 121373490) is 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline is C=CN1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2C2CCOCC2)C1.
What is the InChIKey of 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
The InChIKey is PPHIJGNRELVFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-3-30-12-8-25-23(18-30)26(28-32(25)22-9-13-33-14-10-22)31-11-4-5-20-15-19(6-7-24(20)31)21-16-27-29(2)17-21/h3,6-7,15-17,22H,1,4-5,8-14,18H2,2H3.
What are the key properties of 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline?
1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline has a molecular weight of 444.58 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethenyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 121373490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).