CID 167609788

C23H37B2N6O4 — CID 167609788

IUPAC—
SMILES[2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCN(C(=O)OC(C)(C)C)CC3C)cnc12
InChIInChI=1S/C23H37B2N6O4/c1-7-8-15(3)34-21-28-19(27-13-25-24)20-26-11-17(31(20)29-21)18(32)16-9-10-30(12-14(16)2)22(33)35-23(4,5)6/h11,14-16,18,32H,7-10,12-13H2,1-6H3,(H,27,28,29)/t14?,15-,16?,18?/m0/s1/i/hD
InChIKeySYIJSEKVOVWOBK-ZCGHIWPUSA-N
MW484.22 g/mol
LogP2.78
Rot. Bonds9

About CID 167609788

CID 167609788 (PubChem CID 167609788) has the molecular formula C23H37B2N6O4 and a molecular weight of 484.22 g/mol.

Molecular Properties

Compound NameCID 167609788
PubChem CID167609788
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)CC3C)cnc12
InChIInChI=1S/C23H37B2N6O4/c1-7-8-15(3)34-21-28-19(27-13-25-24)20-26-11-17(31(20)29-21)18(32)16-9-10-30(12-14(16)2)22(33)35-23(4,5)6/h11,14-16,18,32H,7-10,12-13H2,1-6H3,(H,27,28,29)/t14?,15-,16?,18?/m0/s1/i/hD
InChIKeySYIJSEKVOVWOBK-ZCGHIWPUSA-N
XLogP2.78
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 ≤ 52.78
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 167566677
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CID 167545840
CID 167542050
CID 167542050
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 3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71635578
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl (4R)-4-(1-iodopropan-2-yl)-3-methylpiperidine-1-carboxylate
CID 171807582
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278

Frequently Asked Questions

What is the IUPAC name of CID 167609788?
The IUPAC name of CID 167609788 (CID 167609788) is not available.
What is the SMILES notation for CID 167609788?
The canonical SMILES for CID 167609788 is [2H]N(C[B][B])c1nc(O[C@@H](C)CCC)nn2c(C(O)C3CCN(C(=O)OC(C)(C)C)CC3C)cnc12.
What is the InChIKey of CID 167609788?
The InChIKey is SYIJSEKVOVWOBK-ZCGHIWPUSA-N. The full InChI is InChI=1S/C23H37B2N6O4/c1-7-8-15(3)34-21-28-19(27-13-25-24)20-26-11-17(31(20)29-21)18(32)16-9-10-30(12-14(16)2)22(33)35-23(4,5)6/h11,14-16,18,32H,7-10,12-13H2,1-6H3,(H,27,28,29)/t14?,15-,16?,18?/m0/s1/i/hD.
What are the key properties of CID 167609788?
CID 167609788 has a molecular weight of 484.22 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167609788 is sourced from PubChem (CID 167609788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).