CID 164601686

C27H36BN4O5 — CID 164601686

IUPAC—
SMILESCC.CCc1ccc(C(=O)N2CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)o1.[B]=C
InChIInChI=1S/C24H28N4O5.C2H6.CH2B/c1-2-17-4-6-21(33-17)23(29)27-10-8-26(9-11-27)15-22-25-19-5-3-16(24(30)31)13-20(19)28(22)14-18-7-12-32-18;2*1-2/h3-6,13,18H,2,7-12,14-15H2,1H3,(H,30,31);1-2H3;1H2
InChIKeyIOCHHYYUWFMEAA-UHFFFAOYSA-N
MW507.42 g/mol
LogP3.25
Rot. Bonds7

About CID 164601686

CID 164601686 (PubChem CID 164601686) has the molecular formula C27H36BN4O5 and a molecular weight of 507.42 g/mol.

Molecular Properties

Compound NameCID 164601686
PubChem CID164601686
Molecular FormulaC27H36BN4O5
Molecular Weight507.42 g/mol
Exact Mass507.28
IUPAC Name—
SMILESCC.CCc1ccc(C(=O)N2CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)o1.[B]=C
InChIInChI=1S/C24H28N4O5.C2H6.CH2B/c1-2-17-4-6-21(33-17)23(29)27-10-8-26(9-11-27)15-22-25-19-5-3-16(24(30)31)13-20(19)28(22)14-18-7-12-32-18;2*1-2/h3-6,13,18H,2,7-12,14-15H2,1H3,(H,30,31);1-2H3;1H2
InChIKeyIOCHHYYUWFMEAA-UHFFFAOYSA-N
XLogP3.25
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[5-[(2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601670
2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164602359
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601715
2-[[4-[3-[(2-chloro-4-methylphenyl)methyl]benzoyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164601439
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442620
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
2-[[4-(4-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737611

Frequently Asked Questions

What is the IUPAC name of CID 164601686?
The IUPAC name of CID 164601686 (CID 164601686) is not available.
What is the SMILES notation for CID 164601686?
The canonical SMILES for CID 164601686 is CC.CCc1ccc(C(=O)N2CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)o1.[B]=C.
What is the InChIKey of CID 164601686?
The InChIKey is IOCHHYYUWFMEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5.C2H6.CH2B/c1-2-17-4-6-21(33-17)23(29)27-10-8-26(9-11-27)15-22-25-19-5-3-16(24(30)31)13-20(19)28(22)14-18-7-12-32-18;2*1-2/h3-6,13,18H,2,7-12,14-15H2,1H3,(H,30,31);1-2H3;1H2.
What are the key properties of CID 164601686?
CID 164601686 has a molecular weight of 507.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164601686 is sourced from PubChem (CID 164601686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).