CID 168850475

C23H23ClN4O3 — CID 168850475

IUPAC—
SMILESClc1nc(-c2ccncc2)cc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1
InChIInChI=1S/C23H23ClN4O3/c24-21-26-17(15-5-10-25-11-6-15)14-18(27-21)19-16-4-3-8-22(20(16)28-31-19)7-1-2-9-23(22)29-12-13-30-23/h5-6,10-11,14H,1-4,7-9,12-13H2/t22-/m0/s1
InChIKeyJYJNGPMXDBSFEF-QFIPXVFZSA-N
MW438.92 g/mol
LogP4.74
Rot. Bonds2

About CID 168850475

CID 168850475 (PubChem CID 168850475) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol.

Molecular Properties

Compound NameCID 168850475
PubChem CID168850475
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name—
SMILESClc1nc(-c2ccncc2)cc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1
InChIInChI=1S/C23H23ClN4O3/c24-21-26-17(15-5-10-25-11-6-15)14-18(27-21)19-16-4-3-8-22(20(16)28-31-19)7-1-2-9-23(22)29-12-13-30-23/h5-6,10-11,14H,1-4,7-9,12-13H2/t22-/m0/s1
InChIKeyJYJNGPMXDBSFEF-QFIPXVFZSA-N
XLogP4.74
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 168850475?
The IUPAC name of CID 168850475 (CID 168850475) is not available.
What is the SMILES notation for CID 168850475?
The canonical SMILES for CID 168850475 is Clc1nc(-c2ccncc2)cc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)n1.
What is the InChIKey of CID 168850475?
The InChIKey is JYJNGPMXDBSFEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-21-26-17(15-5-10-25-11-6-15)14-18(27-21)19-16-4-3-8-22(20(16)28-31-19)7-1-2-9-23(22)29-12-13-30-23/h5-6,10-11,14H,1-4,7-9,12-13H2/t22-/m0/s1.
What are the key properties of CID 168850475?
CID 168850475 has a molecular weight of 438.92 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168850475 is sourced from PubChem (CID 168850475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).