CID 167566677

C23H37B2N6O4 — CID 167566677

IUPAC—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCN(C(=O)OC(C)(C)C)C(C)C3)cnc12
InChIInChI=1S/C23H37B2N6O4/c1-7-8-15(3)34-21-28-19(27-13-25-24)20-26-12-17(31(20)29-21)18(32)16-9-10-30(14(2)11-16)22(33)35-23(4,5)6/h12,14-16,18,32H,7-11,13H2,1-6H3,(H,27,28,29)/t14?,15-,16?,18?/m0/s1/i/hD
InChIKeyOYFYNOVCFJTRDJ-ZCGHIWPUSA-N
MW484.22 g/mol
LogP2.92
Rot. Bonds9

About CID 167566677

CID 167566677 (PubChem CID 167566677) has the molecular formula C23H37B2N6O4 and a molecular weight of 484.22 g/mol.

Molecular Properties

Compound NameCID 167566677
PubChem CID167566677
Molecular FormulaC23H37B2N6O4
Molecular Weight484.22 g/mol
Exact Mass484.31
IUPAC Name—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCN(C(=O)OC(C)(C)C)C(C)C3)cnc12
InChIInChI=1S/C23H37B2N6O4/c1-7-8-15(3)34-21-28-19(27-13-25-24)20-26-12-17(31(20)29-21)18(32)16-9-10-30(14(2)11-16)22(33)35-23(4,5)6/h12,14-16,18,32H,7-11,13H2,1-6H3,(H,27,28,29)/t14?,15-,16?,18?/m0/s1/i/hD
InChIKeyOYFYNOVCFJTRDJ-ZCGHIWPUSA-N
XLogP2.92
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.22
LogP ≤ 52.92
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 167609788
CID 167654833
CID 167654833
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
[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 4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777737
tert-butyl 4-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 157021672
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 N-[[1-[5-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-3-methyl-2-pyridinyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 157021790
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198

Frequently Asked Questions

What is the IUPAC name of CID 167566677?
The IUPAC name of CID 167566677 (CID 167566677) is not available.
What is the SMILES notation for CID 167566677?
The canonical SMILES for CID 167566677 is [2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCN(C(=O)OC(C)(C)C)C(C)C3)cnc12.
What is the InChIKey of CID 167566677?
The InChIKey is OYFYNOVCFJTRDJ-ZCGHIWPUSA-N. The full InChI is InChI=1S/C23H37B2N6O4/c1-7-8-15(3)34-21-28-19(27-13-25-24)20-26-12-17(31(20)29-21)18(32)16-9-10-30(14(2)11-16)22(33)35-23(4,5)6/h12,14-16,18,32H,7-11,13H2,1-6H3,(H,27,28,29)/t14?,15-,16?,18?/m0/s1/i/hD.
What are the key properties of CID 167566677?
CID 167566677 has a molecular weight of 484.22 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167566677 is sourced from PubChem (CID 167566677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).