CID 164602397

C33H34ClN4O3Si — CID 164602397

IUPAC—
SMILESCc1ccc(N(C)c2cccc(CC3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@]4([Si])CCO4)CC3)c2)c(Cl)c1
InChIInChI=1S/C33H34ClN4O3Si/c1-22-6-9-29(27(34)16-22)36(2)26-5-3-4-24(18-26)17-23-10-13-37(14-11-23)20-31-35-28-8-7-25(32(39)40)19-30(28)38(31)21-33(42)12-15-41-33/h3-10,16,18-19H,11-15,17,20-21H2,1-2H3,(H,39,40)/t33-/m1/s1
InChIKeyFNUVQOVVMIHUCQ-MGBGTMOVSA-N
MW598.20 g/mol
LogP6.12
Rot. Bonds9

About CID 164602397

CID 164602397 (PubChem CID 164602397) has the molecular formula C33H34ClN4O3Si and a molecular weight of 598.20 g/mol.

Molecular Properties

Compound NameCID 164602397
PubChem CID164602397
Molecular FormulaC33H34ClN4O3Si
Molecular Weight598.20 g/mol
Exact Mass597.21
IUPAC Name—
SMILESCc1ccc(N(C)c2cccc(CC3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@]4([Si])CCO4)CC3)c2)c(Cl)c1
InChIInChI=1S/C33H34ClN4O3Si/c1-22-6-9-29(27(34)16-22)36(2)26-5-3-4-24(18-26)17-23-10-13-37(14-11-23)20-31-35-28-8-7-25(32(39)40)19-30(28)38(31)21-33(42)12-15-41-33/h3-10,16,18-19H,11-15,17,20-21H2,1-2H3,(H,39,40)/t33-/m1/s1
InChIKeyFNUVQOVVMIHUCQ-MGBGTMOVSA-N
XLogP6.12
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.20
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175485989
2-[[4-[[3-(2-chloro-N,4-dimethylanilino)phenyl]methyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602261
2-[[4-[3-[(2-chloro-4-methylphenyl)methyl]benzoyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 164601439
CID 164602026
CID 164602026
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129295
CID 169168614
CID 169168614
2-[[4-[6-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)methyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 159973727
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090546
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166935225

Frequently Asked Questions

What is the IUPAC name of CID 164602397?
The IUPAC name of CID 164602397 (CID 164602397) is not available.
What is the SMILES notation for CID 164602397?
The canonical SMILES for CID 164602397 is Cc1ccc(N(C)c2cccc(CC3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@]4([Si])CCO4)CC3)c2)c(Cl)c1.
What is the InChIKey of CID 164602397?
The InChIKey is FNUVQOVVMIHUCQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H34ClN4O3Si/c1-22-6-9-29(27(34)16-22)36(2)26-5-3-4-24(18-26)17-23-10-13-37(14-11-23)20-31-35-28-8-7-25(32(39)40)19-30(28)38(31)21-33(42)12-15-41-33/h3-10,16,18-19H,11-15,17,20-21H2,1-2H3,(H,39,40)/t33-/m1/s1.
What are the key properties of CID 164602397?
CID 164602397 has a molecular weight of 598.20 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164602397 is sourced from PubChem (CID 164602397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).