US8865911, 46a Isomer 2

C22H22ClN3O2 — CID 57386153

IUPAC—
SMILESCC1=NC2(CC3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C22H22ClN3O2/c1-14-20(24)26-22(25-14)12-21(8-3-9-27-13-21)28-19-7-6-16(11-18(19)22)15-4-2-5-17(23)10-15/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,26)
InChIKeyNDUICAHCFCQKCR-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.32
Rot. Bonds1

About US8865911, 46a Isomer 2

US8865911, 46a Isomer 2 (PubChem CID 57386153) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol.

Molecular Properties

Compound NameUS8865911, 46a Isomer 2
PubChem CID57386153
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name—
SMILESCC1=NC2(CC3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C22H22ClN3O2/c1-14-20(24)26-22(25-14)12-21(8-3-9-27-13-21)28-19-7-6-16(11-18(19)22)15-4-2-5-17(23)10-15/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,26)
InChIKeyNDUICAHCFCQKCR-UHFFFAOYSA-N
XLogP4.32
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US8865911, 46a Isomer 2?
The IUPAC name of US8865911, 46a Isomer 2 (CID 57386153) is not available.
What is the SMILES notation for US8865911, 46a Isomer 2?
The canonical SMILES for US8865911, 46a Isomer 2 is CC1=NC2(CC3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.
What is the InChIKey of US8865911, 46a Isomer 2?
The InChIKey is NDUICAHCFCQKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-14-20(24)26-22(25-14)12-21(8-3-9-27-13-21)28-19-7-6-16(11-18(19)22)15-4-2-5-17(23)10-15/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,26).
What are the key properties of US8865911, 46a Isomer 2?
US8865911, 46a Isomer 2 has a molecular weight of 395.89 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US8865911, 46a Isomer 2 is sourced from PubChem (CID 57386153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).