CID 167542050

C22H35B2N6O4 — CID 167542050

IUPAC—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCCCN3C(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C22H35B2N6O4/c1-6-9-14(2)33-20-27-18(26-13-24-23)19-25-12-16(30(19)28-20)17(31)15-10-7-8-11-29(15)21(32)34-22(3,4)5/h12,14-15,17,31H,6-11,13H2,1-5H3,(H,26,27,28)/t14-,15?,17?/m0/s1/i/hD
InChIKeyKQXCJSVPYGTSCI-WSALLXELSA-N
MW470.19 g/mol
LogP2.67
Rot. Bonds9

About CID 167542050

CID 167542050 (PubChem CID 167542050) has the molecular formula C22H35B2N6O4 and a molecular weight of 470.19 g/mol.

Molecular Properties

Compound NameCID 167542050
PubChem CID167542050
Molecular FormulaC22H35B2N6O4
Molecular Weight470.19 g/mol
Exact Mass470.30
IUPAC Name—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCCCN3C(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C22H35B2N6O4/c1-6-9-14(2)33-20-27-18(26-13-24-23)19-25-12-16(30(19)28-20)17(31)15-10-7-8-11-29(15)21(32)34-22(3,4)5/h12,14-15,17,31H,6-11,13H2,1-5H3,(H,26,27,28)/t14-,15?,17?/m0/s1/i/hD
InChIKeyKQXCJSVPYGTSCI-WSALLXELSA-N
XLogP2.67
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.19
LogP ≤ 52.67
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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CID 167654833
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CID 167609788
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
CID 155777724
tert-butyl 2-(4-hydroxyheptan-3-yl)piperidine-1-carboxylate
CID 79561025
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(methylamino)cyclohexyl]methanol
CID 155777746
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
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770

Frequently Asked Questions

What is the IUPAC name of CID 167542050?
The IUPAC name of CID 167542050 (CID 167542050) is not available.
What is the SMILES notation for CID 167542050?
The canonical SMILES for CID 167542050 is [2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCCCN3C(=O)OC(C)(C)C)cnc12.
What is the InChIKey of CID 167542050?
The InChIKey is KQXCJSVPYGTSCI-WSALLXELSA-N. The full InChI is InChI=1S/C22H35B2N6O4/c1-6-9-14(2)33-20-27-18(26-13-24-23)19-25-12-16(30(19)28-20)17(31)15-10-7-8-11-29(15)21(32)34-22(3,4)5/h12,14-15,17,31H,6-11,13H2,1-5H3,(H,26,27,28)/t14-,15?,17?/m0/s1/i/hD.
What are the key properties of CID 167542050?
CID 167542050 has a molecular weight of 470.19 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167542050 is sourced from PubChem (CID 167542050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).