CID 159063437

C34H46BClN5O6 — CID 159063437

IUPAC—
SMILESCCOC(=O)C(c1cnc2ccccc2c1)N(C)C.CCOC(=O)CN(C)C.CN(C)C(C(=O)O)c1cnc2ccccc2c1.Cl.[B]
InChIInChI=1S/C15H18N2O2.C13H14N2O2.C6H13NO2.B.ClH/c1-4-19-15(18)14(17(2)3)12-9-11-7-5-6-8-13(11)16-10-12;1-15(2)12(13(16)17)10-7-9-5-3-4-6-11(9)14-8-10;1-4-9-6(8)5-7(2)3;;/h5-10,14H,4H2,1-3H3;3-8,12H,1-2H3,(H,16,17);4-5H2,1-3H3;;1H
InChIKeyNEMSANZGUCCXEW-UHFFFAOYSA-N
MW667.04 g/mol
LogP4.47
Rot. Bonds10

About CID 159063437

CID 159063437 (PubChem CID 159063437) has the molecular formula C34H46BClN5O6 and a molecular weight of 667.04 g/mol.

Molecular Properties

Compound NameCID 159063437
PubChem CID159063437
Molecular FormulaC34H46BClN5O6
Molecular Weight667.04 g/mol
Exact Mass666.32
IUPAC Name—
SMILESCCOC(=O)C(c1cnc2ccccc2c1)N(C)C.CCOC(=O)CN(C)C.CN(C)C(C(=O)O)c1cnc2ccccc2c1.Cl.[B]
InChIInChI=1S/C15H18N2O2.C13H14N2O2.C6H13NO2.B.ClH/c1-4-19-15(18)14(17(2)3)12-9-11-7-5-6-8-13(11)16-10-12;1-15(2)12(13(16)17)10-7-9-5-3-4-6-11(9)14-8-10;1-4-9-6(8)5-7(2)3;;/h5-10,14H,4H2,1-3H3;3-8,12H,1-2H3,(H,16,17);4-5H2,1-3H3;;1H
InChIKeyNEMSANZGUCCXEW-UHFFFAOYSA-N
XLogP4.47
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 159063437 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159063437?
The IUPAC name of CID 159063437 (CID 159063437) is not available.
What is the SMILES notation for CID 159063437?
The canonical SMILES for CID 159063437 is CCOC(=O)C(c1cnc2ccccc2c1)N(C)C.CCOC(=O)CN(C)C.CN(C)C(C(=O)O)c1cnc2ccccc2c1.Cl.[B].
What is the InChIKey of CID 159063437?
The InChIKey is NEMSANZGUCCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C13H14N2O2.C6H13NO2.B.ClH/c1-4-19-15(18)14(17(2)3)12-9-11-7-5-6-8-13(11)16-10-12;1-15(2)12(13(16)17)10-7-9-5-3-4-6-11(9)14-8-10;1-4-9-6(8)5-7(2)3;;/h5-10,14H,4H2,1-3H3;3-8,12H,1-2H3,(H,16,17);4-5H2,1-3H3;;1H.
What are the key properties of CID 159063437?
CID 159063437 has a molecular weight of 667.04 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159063437 is sourced from PubChem (CID 159063437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).