CID 157366493

C38H50BClN6NaO5 — CID 157366493

IUPAC—
SMILESCNC(=O)c1cc(C)c2cnc(NC3CCC(O)CC3)cc2c1.CNC(=O)c1cc(C)c2cnc(NC3CCC4(CC3)OCCO4)cc2c1.Cl.[B].[H-].[Na+]
InChIInChI=1S/C20H25N3O3.C18H23N3O2.B.ClH.Na.H/c1-13-9-15(19(24)21-2)10-14-11-18(22-12-17(13)14)23-16-3-5-20(6-4-16)25-7-8-26-20;1-11-7-13(18(23)19-2)8-12-9-17(20-10-16(11)12)21-14-3-5-15(22)6-4-14;;;;/h9-12,16H,3-8H2,1-2H3,(H,21,24)(H,22,23);7-10,14-15,22H,3-6H2,1-2H3,(H,19,23)(H,20,21);;1H;;/q;;;;+1;-1
InChIKeyUQHUAJGINOCPOU-UHFFFAOYSA-N
MW740.11 g/mol
LogP2.78
Rot. Bonds6

About CID 157366493

CID 157366493 (PubChem CID 157366493) has the molecular formula C38H50BClN6NaO5 and a molecular weight of 740.11 g/mol.

Molecular Properties

Compound NameCID 157366493
PubChem CID157366493
Molecular FormulaC38H50BClN6NaO5
Molecular Weight740.11 g/mol
Exact Mass739.35
IUPAC Name—
SMILESCNC(=O)c1cc(C)c2cnc(NC3CCC(O)CC3)cc2c1.CNC(=O)c1cc(C)c2cnc(NC3CCC4(CC3)OCCO4)cc2c1.Cl.[B].[H-].[Na+]
InChIInChI=1S/C20H25N3O3.C18H23N3O2.B.ClH.Na.H/c1-13-9-15(19(24)21-2)10-14-11-18(22-12-17(13)14)23-16-3-5-20(6-4-16)25-7-8-26-20;1-11-7-13(18(23)19-2)8-12-9-17(20-10-16(11)12)21-14-3-5-15(22)6-4-14;;;;/h9-12,16H,3-8H2,1-2H3,(H,21,24)(H,22,23);7-10,14-15,22H,3-6H2,1-2H3,(H,19,23)(H,20,21);;1H;;/q;;;;+1;-1
InChIKeyUQHUAJGINOCPOU-UHFFFAOYSA-N
XLogP2.78
TPSA146.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.11
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157366493?
The IUPAC name of CID 157366493 (CID 157366493) is not available.
What is the SMILES notation for CID 157366493?
The canonical SMILES for CID 157366493 is CNC(=O)c1cc(C)c2cnc(NC3CCC(O)CC3)cc2c1.CNC(=O)c1cc(C)c2cnc(NC3CCC4(CC3)OCCO4)cc2c1.Cl.[B].[H-].[Na+].
What is the InChIKey of CID 157366493?
The InChIKey is UQHUAJGINOCPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C18H23N3O2.B.ClH.Na.H/c1-13-9-15(19(24)21-2)10-14-11-18(22-12-17(13)14)23-16-3-5-20(6-4-16)25-7-8-26-20;1-11-7-13(18(23)19-2)8-12-9-17(20-10-16(11)12)21-14-3-5-15(22)6-4-14;;;;/h9-12,16H,3-8H2,1-2H3,(H,21,24)(H,22,23);7-10,14-15,22H,3-6H2,1-2H3,(H,19,23)(H,20,21);;1H;;/q;;;;+1;-1.
What are the key properties of CID 157366493?
CID 157366493 has a molecular weight of 740.11 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157366493 is sourced from PubChem (CID 157366493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).