CID 158574080

C34H41BClN8O2 — CID 158574080

IUPAC—
SMILESCc1c(Cl)nc2c(c1C)N1CC[C@@H](C1)N2.Cc1cc(-c2nc3c(c(C)c2C)N2CC[C@@H](C2)N3)ccn1.Cc1cc(O[B]O)ccn1
InChIInChI=1S/C17H20N4.C11H14ClN3.C6H7BNO2/c1-10-8-13(4-6-18-10)15-11(2)12(3)16-17(20-15)19-14-5-7-21(16)9-14;1-6-7(2)10(12)14-11-9(6)15-4-3-8(5-15)13-11;1-5-4-6(10-7-9)2-3-8-5/h4,6,8,14H,5,7,9H2,1-3H3,(H,19,20);8H,3-5H2,1-2H3,(H,13,14);2-4,9H,1H3/t14-;8-;/m00./s1
InChIKeyJKWBLFHIIMWCQE-SFFVXIAHSA-N
MW640.02 g/mol
LogP5.72
Rot. Bonds3

About CID 158574080

CID 158574080 (PubChem CID 158574080) has the molecular formula C34H41BClN8O2 and a molecular weight of 640.02 g/mol.

Molecular Properties

Compound NameCID 158574080
PubChem CID158574080
Molecular FormulaC34H41BClN8O2
Molecular Weight640.02 g/mol
Exact Mass639.31
IUPAC Name—
SMILESCc1c(Cl)nc2c(c1C)N1CC[C@@H](C1)N2.Cc1cc(-c2nc3c(c(C)c2C)N2CC[C@@H](C2)N3)ccn1.Cc1cc(O[B]O)ccn1
InChIInChI=1S/C17H20N4.C11H14ClN3.C6H7BNO2/c1-10-8-13(4-6-18-10)15-11(2)12(3)16-17(20-15)19-14-5-7-21(16)9-14;1-6-7(2)10(12)14-11-9(6)15-4-3-8(5-15)13-11;1-5-4-6(10-7-9)2-3-8-5/h4,6,8,14H,5,7,9H2,1-3H3,(H,19,20);8H,3-5H2,1-2H3,(H,13,14);2-4,9H,1H3/t14-;8-;/m00./s1
InChIKeyJKWBLFHIIMWCQE-SFFVXIAHSA-N
XLogP5.72
TPSA111.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.02
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158574080?
The IUPAC name of CID 158574080 (CID 158574080) is not available.
What is the SMILES notation for CID 158574080?
The canonical SMILES for CID 158574080 is Cc1c(Cl)nc2c(c1C)N1CC[C@@H](C1)N2.Cc1cc(-c2nc3c(c(C)c2C)N2CC[C@@H](C2)N3)ccn1.Cc1cc(O[B]O)ccn1.
What is the InChIKey of CID 158574080?
The InChIKey is JKWBLFHIIMWCQE-SFFVXIAHSA-N. The full InChI is InChI=1S/C17H20N4.C11H14ClN3.C6H7BNO2/c1-10-8-13(4-6-18-10)15-11(2)12(3)16-17(20-15)19-14-5-7-21(16)9-14;1-6-7(2)10(12)14-11-9(6)15-4-3-8(5-15)13-11;1-5-4-6(10-7-9)2-3-8-5/h4,6,8,14H,5,7,9H2,1-3H3,(H,19,20);8H,3-5H2,1-2H3,(H,13,14);2-4,9H,1H3/t14-;8-;/m00./s1.
What are the key properties of CID 158574080?
CID 158574080 has a molecular weight of 640.02 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158574080 is sourced from PubChem (CID 158574080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).