CID 157487542

C42H59BCl2N8NaO8 — CID 157487542

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(CO)cnc3ccc(Cl)nc23)CC1.CCO.CCOC(=O)c1cnc2ccc(Cl)nc2c1NC1CCN(C(=O)OC(C)(C)C)CC1.[B].[H-].[Na+]
InChIInChI=1S/C21H27ClN4O4.C19H25ClN4O3.C2H6O.B.Na.H/c1-5-29-19(27)14-12-23-15-6-7-16(22)25-18(15)17(14)24-13-8-10-26(11-9-13)20(28)30-21(2,3)4;1-19(2,3)27-18(26)24-8-6-13(7-9-24)22-16-12(11-25)10-21-14-4-5-15(20)23-17(14)16;1-2-3;;;/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24);4-5,10,13,25H,6-9,11H2,1-3H3,(H,21,22);3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyQVMLWHXHSQAOTH-UHFFFAOYSA-N
MW908.69 g/mol
LogP4.59
Rot. Bonds7

About CID 157487542

CID 157487542 (PubChem CID 157487542) has the molecular formula C42H59BCl2N8NaO8 and a molecular weight of 908.69 g/mol.

Molecular Properties

Compound NameCID 157487542
PubChem CID157487542
Molecular FormulaC42H59BCl2N8NaO8
Molecular Weight908.69 g/mol
Exact Mass907.38
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(CO)cnc3ccc(Cl)nc23)CC1.CCO.CCOC(=O)c1cnc2ccc(Cl)nc2c1NC1CCN(C(=O)OC(C)(C)C)CC1.[B].[H-].[Na+]
InChIInChI=1S/C21H27ClN4O4.C19H25ClN4O3.C2H6O.B.Na.H/c1-5-29-19(27)14-12-23-15-6-7-16(22)25-18(15)17(14)24-13-8-10-26(11-9-13)20(28)30-21(2,3)4;1-19(2,3)27-18(26)24-8-6-13(7-9-24)22-16-12(11-25)10-21-14-4-5-15(20)23-17(14)16;1-2-3;;;/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24);4-5,10,13,25H,6-9,11H2,1-3H3,(H,21,22);3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyQVMLWHXHSQAOTH-UHFFFAOYSA-N
XLogP4.59
TPSA201.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.69
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157487542 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 157487542?
The IUPAC name of CID 157487542 (CID 157487542) is not available.
What is the SMILES notation for CID 157487542?
The canonical SMILES for CID 157487542 is CC(C)(C)OC(=O)N1CCC(Nc2c(CO)cnc3ccc(Cl)nc23)CC1.CCO.CCOC(=O)c1cnc2ccc(Cl)nc2c1NC1CCN(C(=O)OC(C)(C)C)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 157487542?
The InChIKey is QVMLWHXHSQAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4.C19H25ClN4O3.C2H6O.B.Na.H/c1-5-29-19(27)14-12-23-15-6-7-16(22)25-18(15)17(14)24-13-8-10-26(11-9-13)20(28)30-21(2,3)4;1-19(2,3)27-18(26)24-8-6-13(7-9-24)22-16-12(11-25)10-21-14-4-5-15(20)23-17(14)16;1-2-3;;;/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24);4-5,10,13,25H,6-9,11H2,1-3H3,(H,21,22);3H,2H2,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 157487542?
CID 157487542 has a molecular weight of 908.69 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157487542 is sourced from PubChem (CID 157487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).