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L0E

C22H24N7O2+ — CID 135566359

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1
InChIKeySOTHNRIRXPUQEZ-UHFFFAOYSA-O
MW418.48 g/mol
LogP2.01
Rot. Bonds5

About L0E

L0E (PubChem CID 135566359) has the molecular formula C22H24N7O2+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea.

Molecular Properties

Compound NameL0E
PubChem CID135566359
Molecular FormulaC22H24N7O2+
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1
InChIKeySOTHNRIRXPUQEZ-UHFFFAOYSA-O
XLogP2.01
TPSA112.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of L0E?
The IUPAC name of L0E (CID 135566359) is 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea.
What is the SMILES notation for L0E?
The canonical SMILES for L0E is O=C(Nc1ccccc1)Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1.
What is the InChIKey of L0E?
The InChIKey is SOTHNRIRXPUQEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1.
What are the key properties of L0E?
L0E has a molecular weight of 418.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for L0E is sourced from PubChem (CID 135566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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