CID 89164466

C32H36BClN6O3 — CID 89164466

IUPAC—
SMILES[B]c1cc(CNC(=O)c2cc(C)cc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)ccc1Cl
InChIInChI=1S/C32H36BClN6O3/c1-4-28-24(29(38-23-8-10-43-11-9-23)25-18-37-40(5-2)30(25)39-28)17-36-32(42)22-13-19(3)12-21(15-22)31(41)35-16-20-6-7-27(34)26(33)14-20/h6-7,12-15,18,23H,4-5,8-11,16-17H2,1-3H3,(H,35,41)(H,36,42)(H,38,39)
InChIKeyQDAFRNVCZFEFKN-UHFFFAOYSA-N
MW598.94 g/mol
LogP4.22
Rot. Bonds10

About CID 89164466

CID 89164466 (PubChem CID 89164466) has the molecular formula C32H36BClN6O3 and a molecular weight of 598.94 g/mol.

Molecular Properties

Compound NameCID 89164466
PubChem CID89164466
Molecular FormulaC32H36BClN6O3
Molecular Weight598.94 g/mol
Exact Mass598.26
IUPAC Name—
SMILES[B]c1cc(CNC(=O)c2cc(C)cc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)ccc1Cl
InChIInChI=1S/C32H36BClN6O3/c1-4-28-24(29(38-23-8-10-43-11-9-23)25-18-37-40(5-2)30(25)39-28)17-36-32(42)22-13-19(3)12-21(15-22)31(41)35-16-20-6-7-27(34)26(33)14-20/h6-7,12-15,18,23H,4-5,8-11,16-17H2,1-3H3,(H,35,41)(H,36,42)(H,38,39)
InChIKeyQDAFRNVCZFEFKN-UHFFFAOYSA-N
XLogP4.22
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.94
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 89164466?
The IUPAC name of CID 89164466 (CID 89164466) is not available.
What is the SMILES notation for CID 89164466?
The canonical SMILES for CID 89164466 is [B]c1cc(CNC(=O)c2cc(C)cc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)ccc1Cl.
What is the InChIKey of CID 89164466?
The InChIKey is QDAFRNVCZFEFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BClN6O3/c1-4-28-24(29(38-23-8-10-43-11-9-23)25-18-37-40(5-2)30(25)39-28)17-36-32(42)22-13-19(3)12-21(15-22)31(41)35-16-20-6-7-27(34)26(33)14-20/h6-7,12-15,18,23H,4-5,8-11,16-17H2,1-3H3,(H,35,41)(H,36,42)(H,38,39).
What are the key properties of CID 89164466?
CID 89164466 has a molecular weight of 598.94 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164466 is sourced from PubChem (CID 89164466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).