6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline

C27H27N5O2 — CID 71739814

IUPAC6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline
SMILESc1cnc2ccc(Cn3cc4ccc(-c5cnn(CCOC6CCCCO6)c5)cc4n3)cc2c1
InChIInChI=1S/C27H27N5O2/c1-2-12-33-27(5-1)34-13-11-31-19-24(16-29-31)21-7-8-23-18-32(30-26(23)15-21)17-20-6-9-25-22(14-20)4-3-10-28-25/h3-4,6-10,14-16,18-19,27H,1-2,5,11-13,17H2
InChIKeyVMWYPUTZWINMTO-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.04
Rot. Bonds7

About 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline

6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline (PubChem CID 71739814) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline
PubChem CID71739814
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline
SMILESc1cnc2ccc(Cn3cc4ccc(-c5cnn(CCOC6CCCCO6)c5)cc4n3)cc2c1
InChIInChI=1S/C27H27N5O2/c1-2-12-33-27(5-1)34-13-11-31-19-24(16-29-31)21-7-8-23-18-32(30-26(23)15-21)17-20-6-9-25-22(14-20)4-3-10-28-25/h3-4,6-10,14-16,18-19,27H,1-2,5,11-13,17H2
InChIKeyVMWYPUTZWINMTO-UHFFFAOYSA-N
XLogP5.04
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline?
The IUPAC name of 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline (CID 71739814) is 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline is c1cnc2ccc(Cn3cc4ccc(-c5cnn(CCOC6CCCCO6)c5)cc4n3)cc2c1.
What is the InChIKey of 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline?
The InChIKey is VMWYPUTZWINMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-12-33-27(5-1)34-13-11-31-19-24(16-29-31)21-7-8-23-18-32(30-26(23)15-21)17-20-6-9-25-22(14-20)4-3-10-28-25/h3-4,6-10,14-16,18-19,27H,1-2,5,11-13,17H2.
What are the key properties of 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline?
6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline has a molecular weight of 453.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]indazol-2-yl]methyl]quinoline is sourced from PubChem (CID 71739814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).