CID 162764663

C23H34BN9O2 — CID 162764663

IUPAC—
SMILESCNc1cc(NC)c2ncc(C(=O)NC3CCCC3)n2n1.[B]C(OC)c1ccc(N(C)N)c(N)c1
InChIInChI=1S/C14H20N6O.C9H14BN3O/c1-15-10-7-12(16-2)19-20-11(8-17-13(10)20)14(21)18-9-5-3-4-6-9;1-13(12)8-4-3-6(5-7(8)11)9(10)14-2/h7-9,15H,3-6H2,1-2H3,(H,16,19)(H,18,21);3-5,9H,11-12H2,1-2H3
InChIKeyONJNEVKWAOXCDS-UHFFFAOYSA-N
MW479.40 g/mol
LogP1.88
Rot. Bonds7

About CID 162764663

CID 162764663 (PubChem CID 162764663) has the molecular formula C23H34BN9O2 and a molecular weight of 479.40 g/mol.

Molecular Properties

Compound NameCID 162764663
PubChem CID162764663
Molecular FormulaC23H34BN9O2
Molecular Weight479.40 g/mol
Exact Mass479.29
IUPAC Name—
SMILESCNc1cc(NC)c2ncc(C(=O)NC3CCCC3)n2n1.[B]C(OC)c1ccc(N(C)N)c(N)c1
InChIInChI=1S/C14H20N6O.C9H14BN3O/c1-15-10-7-12(16-2)19-20-11(8-17-13(10)20)14(21)18-9-5-3-4-6-9;1-13(12)8-4-3-6(5-7(8)11)9(10)14-2/h7-9,15H,3-6H2,1-2H3,(H,16,19)(H,18,21);3-5,9H,11-12H2,1-2H3
InChIKeyONJNEVKWAOXCDS-UHFFFAOYSA-N
XLogP1.88
TPSA147.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162764663?
The IUPAC name of CID 162764663 (CID 162764663) is not available.
What is the SMILES notation for CID 162764663?
The canonical SMILES for CID 162764663 is CNc1cc(NC)c2ncc(C(=O)NC3CCCC3)n2n1.[B]C(OC)c1ccc(N(C)N)c(N)c1.
What is the InChIKey of CID 162764663?
The InChIKey is ONJNEVKWAOXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.C9H14BN3O/c1-15-10-7-12(16-2)19-20-11(8-17-13(10)20)14(21)18-9-5-3-4-6-9;1-13(12)8-4-3-6(5-7(8)11)9(10)14-2/h7-9,15H,3-6H2,1-2H3,(H,16,19)(H,18,21);3-5,9H,11-12H2,1-2H3.
What are the key properties of CID 162764663?
CID 162764663 has a molecular weight of 479.40 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162764663 is sourced from PubChem (CID 162764663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).