6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one

C26H22N6O3 — CID 127034553

IUPAC6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one
SMILESCn1cc(-c2ccc3c(OCCn4c(=O)oc5cc(-c6cnn(C)c6)ccc54)ccnc3c2)cn1
InChIInChI=1S/C26H22N6O3/c1-30-15-19(13-28-30)17-3-5-21-22(11-17)27-8-7-24(21)34-10-9-32-23-6-4-18(12-25(23)35-26(32)33)20-14-29-31(2)16-20/h3-8,11-16H,9-10H2,1-2H3
InChIKeyDNXABYXRZUUHAX-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.02
Rot. Bonds6

About 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one

6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one (PubChem CID 127034553) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one
PubChem CID127034553
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one
SMILESCn1cc(-c2ccc3c(OCCn4c(=O)oc5cc(-c6cnn(C)c6)ccc54)ccnc3c2)cn1
InChIInChI=1S/C26H22N6O3/c1-30-15-19(13-28-30)17-3-5-21-22(11-17)27-8-7-24(21)34-10-9-32-23-6-4-18(12-25(23)35-26(32)33)20-14-29-31(2)16-20/h3-8,11-16H,9-10H2,1-2H3
InChIKeyDNXABYXRZUUHAX-UHFFFAOYSA-N
XLogP4.02
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one (CID 127034553) is 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one is Cn1cc(-c2ccc3c(OCCn4c(=O)oc5cc(-c6cnn(C)c6)ccc54)ccnc3c2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one?
The InChIKey is DNXABYXRZUUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-30-15-19(13-28-30)17-3-5-21-22(11-17)27-8-7-24(21)34-10-9-32-23-6-4-18(12-25(23)35-26(32)33)20-14-29-31(2)16-20/h3-8,11-16H,9-10H2,1-2H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one?
6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one has a molecular weight of 466.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-3-[2-[7-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 127034553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).