CID 89055129

C19H21BN6O — CID 89055129

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(C(N)=O)C3)cc(-c3ccccc3)nc12
InChIInChI=1S/C19H21BN6O/c20-15-11-23-26-17(22-10-13-5-4-8-25(12-13)19(21)27)9-16(24-18(15)26)14-6-2-1-3-7-14/h1-3,6-7,9,11,13,22H,4-5,8,10,12H2,(H2,21,27)
InChIKeyBWGIEGKSAQHWKY-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.39
Rot. Bonds4

About CID 89055129

CID 89055129 (PubChem CID 89055129) has the molecular formula C19H21BN6O and a molecular weight of 360.23 g/mol.

Molecular Properties

Compound NameCID 89055129
PubChem CID89055129
Molecular FormulaC19H21BN6O
Molecular Weight360.23 g/mol
Exact Mass360.19
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(C(N)=O)C3)cc(-c3ccccc3)nc12
InChIInChI=1S/C19H21BN6O/c20-15-11-23-26-17(22-10-13-5-4-8-25(12-13)19(21)27)9-16(24-18(15)26)14-6-2-1-3-7-14/h1-3,6-7,9,11,13,22H,4-5,8,10,12H2,(H2,21,27)
InChIKeyBWGIEGKSAQHWKY-UHFFFAOYSA-N
XLogP1.39
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 89055129?
The IUPAC name of CID 89055129 (CID 89055129) is not available.
What is the SMILES notation for CID 89055129?
The canonical SMILES for CID 89055129 is [B]c1cnn2c(NCC3CCCN(C(N)=O)C3)cc(-c3ccccc3)nc12.
What is the InChIKey of CID 89055129?
The InChIKey is BWGIEGKSAQHWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN6O/c20-15-11-23-26-17(22-10-13-5-4-8-25(12-13)19(21)27)9-16(24-18(15)26)14-6-2-1-3-7-14/h1-3,6-7,9,11,13,22H,4-5,8,10,12H2,(H2,21,27).
What are the key properties of CID 89055129?
CID 89055129 has a molecular weight of 360.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055129 is sourced from PubChem (CID 89055129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).