CID 164776149

C40H51BN5O4Si — CID 164776149

IUPAC—
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)[C@@H]2CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc32)cc1
InChIInChI=1S/C40H51BN5O4Si/c1-28-38(29(2)46(44-28)27-50-22-23-51(3,4)5)33-12-15-35(16-13-33)42-40(48)39(43-41-26-47)36-17-14-32-10-11-34(24-37(32)36)31-8-6-30(7-9-31)25-45-18-20-49-21-19-45/h6-13,15-16,24,26,36,39,43H,14,17-23,25,27H2,1-5H3,(H,42,48)/t36-,39+/m1/s1
InChIKeyNTQKUFFTPHUNGH-VWMWMKPNSA-N
MW704.78 g/mol
LogP6.41
Rot. Bonds15

About CID 164776149

CID 164776149 (PubChem CID 164776149) has the molecular formula C40H51BN5O4Si and a molecular weight of 704.78 g/mol.

Molecular Properties

Compound NameCID 164776149
PubChem CID164776149
Molecular FormulaC40H51BN5O4Si
Molecular Weight704.78 g/mol
Exact Mass704.38
IUPAC Name—
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)[C@@H]2CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc32)cc1
InChIInChI=1S/C40H51BN5O4Si/c1-28-38(29(2)46(44-28)27-50-22-23-51(3,4)5)33-12-15-35(16-13-33)42-40(48)39(43-41-26-47)36-17-14-32-10-11-34(24-37(32)36)31-8-6-30(7-9-31)25-45-18-20-49-21-19-45/h6-13,15-16,24,26,36,39,43H,14,17-23,25,27H2,1-5H3,(H,42,48)/t36-,39+/m1/s1
InChIKeyNTQKUFFTPHUNGH-VWMWMKPNSA-N
XLogP6.41
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164952698
CID 164952698
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 175146943
N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148783
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 155690944
(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
CID 150222099
methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate
CID 174089531
N-[(2S)-1,1-dicyclopropyl-3-[4-[3-methyl-5-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-3-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 164978531
tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
CID 175152188
4-[(2S)-1,1-dicyclohexyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-1-(2-methylsulfanylethyl)pyrazole-5-carboxamide
CID 175433237
N-[(2S)-1,1-dicyclopropyl-3-[4-[3-methyl-5-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 156779287
tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
CID 164996250
4-[(1S)-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1-(3-methylsulfanylpropyl)pyrazole-5-carboxamide
CID 175433387

Frequently Asked Questions

What is the IUPAC name of CID 164776149?
The IUPAC name of CID 164776149 (CID 164776149) is not available.
What is the SMILES notation for CID 164776149?
The canonical SMILES for CID 164776149 is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)[C@@H]2CCc3ccc(-c4ccc(CN5CCOCC5)cc4)cc32)cc1.
What is the InChIKey of CID 164776149?
The InChIKey is NTQKUFFTPHUNGH-VWMWMKPNSA-N. The full InChI is InChI=1S/C40H51BN5O4Si/c1-28-38(29(2)46(44-28)27-50-22-23-51(3,4)5)33-12-15-35(16-13-33)42-40(48)39(43-41-26-47)36-17-14-32-10-11-34(24-37(32)36)31-8-6-30(7-9-31)25-45-18-20-49-21-19-45/h6-13,15-16,24,26,36,39,43H,14,17-23,25,27H2,1-5H3,(H,42,48)/t36-,39+/m1/s1.
What are the key properties of CID 164776149?
CID 164776149 has a molecular weight of 704.78 g/mol, XLogP of 6.41, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164776149 is sourced from PubChem (CID 164776149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).