CID 167654833

C22H35B2N6O3 — CID 167654833

IUPAC—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(CC3CCCCN3C(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C22H35B2N6O3/c1-6-9-15(2)32-20-27-18(26-14-24-23)19-25-13-17(30(19)28-20)12-16-10-7-8-11-29(16)21(31)33-22(3,4)5/h13,15-16H,6-12,14H2,1-5H3,(H,26,27,28)/t15-,16?/m0/s1/i/hD
InChIKeyDVVWMZSSIKGAAK-DCYDQNGXSA-N
MW454.19 g/mol
LogP3.18
Rot. Bonds9

About CID 167654833

CID 167654833 (PubChem CID 167654833) has the molecular formula C22H35B2N6O3 and a molecular weight of 454.19 g/mol.

Molecular Properties

Compound NameCID 167654833
PubChem CID167654833
Molecular FormulaC22H35B2N6O3
Molecular Weight454.19 g/mol
Exact Mass454.30
IUPAC Name—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(CC3CCCCN3C(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C22H35B2N6O3/c1-6-9-15(2)32-20-27-18(26-14-24-23)19-25-13-17(30(19)28-20)12-16-10-7-8-11-29(16)21(31)33-22(3,4)5/h13,15-16H,6-12,14H2,1-5H3,(H,26,27,28)/t15-,16?/m0/s1/i/hD
InChIKeyDVVWMZSSIKGAAK-DCYDQNGXSA-N
XLogP3.18
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 167542050
CID 167542050
CID 167545840
CID 167545840
CID 167566677
CID 167566677
tert-butyl 2-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]piperidine-1-carboxylate
CID 155777667
2-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]cyclohexan-1-ol
CID 167637013
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167562973
tert-butyl 2-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
CID 106633773
7-[[1-[2-(methylamino)ethyl]piperidin-4-yl]methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 165153513
[3-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]cyclohexyl]methanol
CID 167627587
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 91219511

Frequently Asked Questions

What is the IUPAC name of CID 167654833?
The IUPAC name of CID 167654833 (CID 167654833) is not available.
What is the SMILES notation for CID 167654833?
The canonical SMILES for CID 167654833 is [2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(CC3CCCCN3C(=O)OC(C)(C)C)cnc12.
What is the InChIKey of CID 167654833?
The InChIKey is DVVWMZSSIKGAAK-DCYDQNGXSA-N. The full InChI is InChI=1S/C22H35B2N6O3/c1-6-9-15(2)32-20-27-18(26-14-24-23)19-25-13-17(30(19)28-20)12-16-10-7-8-11-29(16)21(31)33-22(3,4)5/h13,15-16H,6-12,14H2,1-5H3,(H,26,27,28)/t15-,16?/m0/s1/i/hD.
What are the key properties of CID 167654833?
CID 167654833 has a molecular weight of 454.19 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167654833 is sourced from PubChem (CID 167654833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).