CID 89298176

C20H26BN7O2 — CID 89298176

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(NC(=O)CN(C)C)cc3)cc(N[C@@H](C)CO)nc12
InChIInChI=1S/C20H26BN7O2/c1-13(12-29)24-17-8-18(28-20(26-17)16(21)10-23-28)22-9-14-4-6-15(7-5-14)25-19(30)11-27(2)3/h4-8,10,13,22,29H,9,11-12H2,1-3H3,(H,24,26)(H,25,30)/t13-/m0/s1
InChIKeyHWXYZFYPZFLPBL-ZDUSSCGKSA-N
MW407.29 g/mol
LogP0.43
Rot. Bonds9

About CID 89298176

CID 89298176 (PubChem CID 89298176) has the molecular formula C20H26BN7O2 and a molecular weight of 407.29 g/mol.

Molecular Properties

Compound NameCID 89298176
PubChem CID89298176
Molecular FormulaC20H26BN7O2
Molecular Weight407.29 g/mol
Exact Mass407.22
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(NC(=O)CN(C)C)cc3)cc(N[C@@H](C)CO)nc12
InChIInChI=1S/C20H26BN7O2/c1-13(12-29)24-17-8-18(28-20(26-17)16(21)10-23-28)22-9-14-4-6-15(7-5-14)25-19(30)11-27(2)3/h4-8,10,13,22,29H,9,11-12H2,1-3H3,(H,24,26)(H,25,30)/t13-/m0/s1
InChIKeyHWXYZFYPZFLPBL-ZDUSSCGKSA-N
XLogP0.43
TPSA106.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 89298176?
The IUPAC name of CID 89298176 (CID 89298176) is not available.
What is the SMILES notation for CID 89298176?
The canonical SMILES for CID 89298176 is [B]c1cnn2c(NCc3ccc(NC(=O)CN(C)C)cc3)cc(N[C@@H](C)CO)nc12.
What is the InChIKey of CID 89298176?
The InChIKey is HWXYZFYPZFLPBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26BN7O2/c1-13(12-29)24-17-8-18(28-20(26-17)16(21)10-23-28)22-9-14-4-6-15(7-5-14)25-19(30)11-27(2)3/h4-8,10,13,22,29H,9,11-12H2,1-3H3,(H,24,26)(H,25,30)/t13-/m0/s1.
What are the key properties of CID 89298176?
CID 89298176 has a molecular weight of 407.29 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89298176 is sourced from PubChem (CID 89298176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).