CID 167545840

C21H33B2N6O4 — CID 167545840

IUPAC—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCCN3C(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C21H33B2N6O4/c1-6-8-13(2)32-19-26-17(25-12-23-22)18-24-11-15(29(18)27-19)16(30)14-9-7-10-28(14)20(31)33-21(3,4)5/h11,13-14,16,30H,6-10,12H2,1-5H3,(H,25,26,27)/t13-,14?,16?/m0/s1/i/hD
InChIKeyRHKFTGOXYIVPJA-ZGCQWIBISA-N
MW456.16 g/mol
LogP2.28
Rot. Bonds9

About CID 167545840

CID 167545840 (PubChem CID 167545840) has the molecular formula C21H33B2N6O4 and a molecular weight of 456.16 g/mol.

Molecular Properties

Compound NameCID 167545840
PubChem CID167545840
Molecular FormulaC21H33B2N6O4
Molecular Weight456.16 g/mol
Exact Mass456.28
IUPAC Name—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCCN3C(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C21H33B2N6O4/c1-6-8-13(2)32-19-26-17(25-12-23-22)18-24-11-15(29(18)27-19)16(30)14-9-7-10-28(14)20(31)33-21(3,4)5/h11,13-14,16,30H,6-10,12H2,1-5H3,(H,25,26,27)/t13-,14?,16?/m0/s1/i/hD
InChIKeyRHKFTGOXYIVPJA-ZGCQWIBISA-N
XLogP2.28
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.16
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
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tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(4-hydroxyheptan-3-yl)piperidine-1-carboxylate
CID 79561025
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
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CID 94855628

Frequently Asked Questions

What is the IUPAC name of CID 167545840?
The IUPAC name of CID 167545840 (CID 167545840) is not available.
What is the SMILES notation for CID 167545840?
The canonical SMILES for CID 167545840 is [2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCCN3C(=O)OC(C)(C)C)cnc12.
What is the InChIKey of CID 167545840?
The InChIKey is RHKFTGOXYIVPJA-ZGCQWIBISA-N. The full InChI is InChI=1S/C21H33B2N6O4/c1-6-8-13(2)32-19-26-17(25-12-23-22)18-24-11-15(29(18)27-19)16(30)14-9-7-10-28(14)20(31)33-21(3,4)5/h11,13-14,16,30H,6-10,12H2,1-5H3,(H,25,26,27)/t13-,14?,16?/m0/s1/i/hD.
What are the key properties of CID 167545840?
CID 167545840 has a molecular weight of 456.16 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167545840 is sourced from PubChem (CID 167545840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).