CID 159323141

C43H57BN14NaO6 — CID 159323141

IUPAC—
SMILESCCOC(=O)CCc1cn(-c2ccc(-n3ccnn3)cc2)c(=O)c(N2CCN(C)CC2)n1.CN1CCN(c2nc(CCCO)cn(-c3ccc(-n4ccnn4)cc3)c2=O)CC1.CO.[B].[H-].[Na+]
InChIInChI=1S/C22H27N7O3.C20H25N7O2.CH4O.B.Na.H/c1-3-32-20(30)9-4-17-16-28(18-5-7-19(8-6-18)29-11-10-23-25-29)22(31)21(24-17)27-14-12-26(2)13-15-27;1-24-10-12-25(13-11-24)19-20(29)26(15-16(22-19)3-2-14-28)17-4-6-18(7-5-17)27-9-8-21-23-27;1-2;;;/h5-8,10-11,16H,3-4,9,12-15H2,1-2H3;4-9,15,28H,2-3,10-14H2,1H3;2H,1H3;;;/q;;;;+1;-1
InChIKeyFMGMCQOJTDLLEH-UHFFFAOYSA-N
MW899.82 g/mol
LogP-2.11
Rot. Bonds13

About CID 159323141

CID 159323141 (PubChem CID 159323141) has the molecular formula C43H57BN14NaO6 and a molecular weight of 899.82 g/mol.

Molecular Properties

Compound NameCID 159323141
PubChem CID159323141
Molecular FormulaC43H57BN14NaO6
Molecular Weight899.82 g/mol
Exact Mass899.46
IUPAC Name—
SMILESCCOC(=O)CCc1cn(-c2ccc(-n3ccnn3)cc2)c(=O)c(N2CCN(C)CC2)n1.CN1CCN(c2nc(CCCO)cn(-c3ccc(-n4ccnn4)cc3)c2=O)CC1.CO.[B].[H-].[Na+]
InChIInChI=1S/C22H27N7O3.C20H25N7O2.CH4O.B.Na.H/c1-3-32-20(30)9-4-17-16-28(18-5-7-19(8-6-18)29-11-10-23-25-29)22(31)21(24-17)27-14-12-26(2)13-15-27;1-24-10-12-25(13-11-24)19-20(29)26(15-16(22-19)3-2-14-28)17-4-6-18(7-5-17)27-9-8-21-23-27;1-2;;;/h5-8,10-11,16H,3-4,9,12-15H2,1-2H3;4-9,15,28H,2-3,10-14H2,1H3;2H,1H3;;;/q;;;;+1;-1
InChIKeyFMGMCQOJTDLLEH-UHFFFAOYSA-N
XLogP-2.11
TPSA210.92 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.82
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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 159323141?
The IUPAC name of CID 159323141 (CID 159323141) is not available.
What is the SMILES notation for CID 159323141?
The canonical SMILES for CID 159323141 is CCOC(=O)CCc1cn(-c2ccc(-n3ccnn3)cc2)c(=O)c(N2CCN(C)CC2)n1.CN1CCN(c2nc(CCCO)cn(-c3ccc(-n4ccnn4)cc3)c2=O)CC1.CO.[B].[H-].[Na+].
What is the InChIKey of CID 159323141?
The InChIKey is FMGMCQOJTDLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3.C20H25N7O2.CH4O.B.Na.H/c1-3-32-20(30)9-4-17-16-28(18-5-7-19(8-6-18)29-11-10-23-25-29)22(31)21(24-17)27-14-12-26(2)13-15-27;1-24-10-12-25(13-11-24)19-20(29)26(15-16(22-19)3-2-14-28)17-4-6-18(7-5-17)27-9-8-21-23-27;1-2;;;/h5-8,10-11,16H,3-4,9,12-15H2,1-2H3;4-9,15,28H,2-3,10-14H2,1H3;2H,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 159323141?
CID 159323141 has a molecular weight of 899.82 g/mol, XLogP of -2.11, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159323141 is sourced from PubChem (CID 159323141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).