CID 58289690

C21H22ClN7O3- — CID 58289690

IUPAC—
SMILES[O-][N]c1cnc(Cl)nc1NCc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1
InChIInChI=1S/C21H22ClN7O3/c22-21-26-14-18(28-30)20(27-21)23-11-15-2-1-3-16(10-15)19-24-12-17(13-25-19)32-9-6-29-4-7-31-8-5-29/h1-3,10,12-14H,4-9,11H2,(H,23,26,27)/q-1
InChIKeyGYEBCHUYYFSXAH-UHFFFAOYSA-N
MW455.91 g/mol
LogP2.64
Rot. Bonds9

About CID 58289690

CID 58289690 (PubChem CID 58289690) has the molecular formula C21H22ClN7O3- and a molecular weight of 455.91 g/mol.

Molecular Properties

Compound NameCID 58289690
PubChem CID58289690
Molecular FormulaC21H22ClN7O3-
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC Name—
SMILES[O-][N]c1cnc(Cl)nc1NCc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1
InChIInChI=1S/C21H22ClN7O3/c22-21-26-14-18(28-30)20(27-21)23-11-15-2-1-3-16(10-15)19-24-12-17(13-25-19)32-9-6-29-4-7-31-8-5-29/h1-3,10,12-14H,4-9,11H2,(H,23,26,27)/q-1
InChIKeyGYEBCHUYYFSXAH-UHFFFAOYSA-N
XLogP2.64
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58289690?
The IUPAC name of CID 58289690 (CID 58289690) is not available.
What is the SMILES notation for CID 58289690?
The canonical SMILES for CID 58289690 is [O-][N]c1cnc(Cl)nc1NCc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1.
What is the InChIKey of CID 58289690?
The InChIKey is GYEBCHUYYFSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c22-21-26-14-18(28-30)20(27-21)23-11-15-2-1-3-16(10-15)19-24-12-17(13-25-19)32-9-6-29-4-7-31-8-5-29/h1-3,10,12-14H,4-9,11H2,(H,23,26,27)/q-1.
What are the key properties of CID 58289690?
CID 58289690 has a molecular weight of 455.91 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58289690 is sourced from PubChem (CID 58289690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).