CID 174066443

C23H24B3N7O3 — CID 174066443

IUPAC—
SMILES[B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccn4ncc(C(=O)NC)c4c3)c12
InChIInChI=1S/C23H24B3N7O3/c1-22(35)6-3-13(4-7-22)30-21-31-18-17(20(32-21)36-23(24,25)26)14(10-28-18)12-5-8-33-16(9-12)15(11-29-33)19(34)27-2/h5,8-11,13,35H,3-4,6-7H2,1-2H3,(H,27,34)(H2,28,30,31,32)
InChIKeyUQWXYYXCDDTYRO-UHFFFAOYSA-N
MW478.93 g/mol
LogP1.23
Rot. Bonds6

About CID 174066443

CID 174066443 (PubChem CID 174066443) has the molecular formula C23H24B3N7O3 and a molecular weight of 478.93 g/mol.

Molecular Properties

Compound NameCID 174066443
PubChem CID174066443
Molecular FormulaC23H24B3N7O3
Molecular Weight478.93 g/mol
Exact Mass479.22
IUPAC Name—
SMILES[B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccn4ncc(C(=O)NC)c4c3)c12
InChIInChI=1S/C23H24B3N7O3/c1-22(35)6-3-13(4-7-22)30-21-31-18-17(20(32-21)36-23(24,25)26)14(10-28-18)12-5-8-33-16(9-12)15(11-29-33)19(34)27-2/h5,8-11,13,35H,3-4,6-7H2,1-2H3,(H,27,34)(H2,28,30,31,32)
InChIKeyUQWXYYXCDDTYRO-UHFFFAOYSA-N
XLogP1.23
TPSA129.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 51.23
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 174066443?
The IUPAC name of CID 174066443 (CID 174066443) is not available.
What is the SMILES notation for CID 174066443?
The canonical SMILES for CID 174066443 is [B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccn4ncc(C(=O)NC)c4c3)c12.
What is the InChIKey of CID 174066443?
The InChIKey is UQWXYYXCDDTYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24B3N7O3/c1-22(35)6-3-13(4-7-22)30-21-31-18-17(20(32-21)36-23(24,25)26)14(10-28-18)12-5-8-33-16(9-12)15(11-29-33)19(34)27-2/h5,8-11,13,35H,3-4,6-7H2,1-2H3,(H,27,34)(H2,28,30,31,32).
What are the key properties of CID 174066443?
CID 174066443 has a molecular weight of 478.93 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066443 is sourced from PubChem (CID 174066443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).