CID 164952698

C59H79BBr2ClN8O5Si2 — CID 164952698

IUPAC—
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N)[C@@H]2CCCc3ccc(Br)cc32)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)[C@@H]2CCCc3ccc(Br)cc32)cc1.Cl
InChIInChI=1S/C30H39BBrN4O3Si.C29H39BrN4O2Si.ClH/c1-20-28(21(2)36(35-20)19-39-15-16-40(3,4)5)23-10-13-25(14-11-23)33-30(38)29(34-31-18-37)26-8-6-7-22-9-12-24(32)17-27(22)26;1-19-27(20(2)34(33-19)18-36-15-16-37(3,4)5)22-10-13-24(14-11-22)32-29(35)28(31)25-8-6-7-21-9-12-23(30)17-26(21)25;/h9-14,17-18,26,29,34H,6-8,15-16,19H2,1-5H3,(H,33,38);9-14,17,25,28H,6-8,15-16,18,31H2,1-5H3,(H,32,35);1H/t26-,29+;25-,28+;/m11./s1
InChIKeyIWPDEWKFCFCTNY-PUUYOQEVSA-N
MW1242.58 g/mol
LogP13.12
Rot. Bonds21

About CID 164952698

CID 164952698 (PubChem CID 164952698) has the molecular formula C59H79BBr2ClN8O5Si2 and a molecular weight of 1242.58 g/mol.

Molecular Properties

Compound NameCID 164952698
PubChem CID164952698
Molecular FormulaC59H79BBr2ClN8O5Si2
Molecular Weight1242.58 g/mol
Exact Mass1239.39
IUPAC Name—
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N)[C@@H]2CCCc3ccc(Br)cc32)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)[C@@H]2CCCc3ccc(Br)cc32)cc1.Cl
InChIInChI=1S/C30H39BBrN4O3Si.C29H39BrN4O2Si.ClH/c1-20-28(21(2)36(35-20)19-39-15-16-40(3,4)5)23-10-13-25(14-11-23)33-30(38)29(34-31-18-37)26-8-6-7-22-9-12-24(32)17-27(22)26;1-19-27(20(2)34(33-19)18-36-15-16-37(3,4)5)22-10-13-24(14-11-22)32-29(35)28(31)25-8-6-7-21-9-12-23(30)17-26(21)25;/h9-14,17-18,26,29,34H,6-8,15-16,19H2,1-5H3,(H,33,38);9-14,17,25,28H,6-8,15-16,18,31H2,1-5H3,(H,32,35);1H/t26-,29+;25-,28+;/m11./s1
InChIKeyIWPDEWKFCFCTNY-PUUYOQEVSA-N
XLogP13.12
TPSA167.42 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.58
LogP ≤ 513.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 164776149
CID 164776149
N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155690845
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
(2S)-2-amino-2-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[4-(3-methylimidazol-4-yl)phenyl]acetamide;molecular hydrogen
CID 164997448
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164806391
(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
CID 150222099
CID 165036574
CID 165036574
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 165108963
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
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-[(1S)-1-[(1S)-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 167148794
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

Frequently Asked Questions

What is the IUPAC name of CID 164952698?
The IUPAC name of CID 164952698 (CID 164952698) is not available.
What is the SMILES notation for CID 164952698?
The canonical SMILES for CID 164952698 is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N)[C@@H]2CCCc3ccc(Br)cc32)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)[C@@H]2CCCc3ccc(Br)cc32)cc1.Cl.
What is the InChIKey of CID 164952698?
The InChIKey is IWPDEWKFCFCTNY-PUUYOQEVSA-N. The full InChI is InChI=1S/C30H39BBrN4O3Si.C29H39BrN4O2Si.ClH/c1-20-28(21(2)36(35-20)19-39-15-16-40(3,4)5)23-10-13-25(14-11-23)33-30(38)29(34-31-18-37)26-8-6-7-22-9-12-24(32)17-27(22)26;1-19-27(20(2)34(33-19)18-36-15-16-37(3,4)5)22-10-13-24(14-11-22)32-29(35)28(31)25-8-6-7-21-9-12-23(30)17-26(21)25;/h9-14,17-18,26,29,34H,6-8,15-16,19H2,1-5H3,(H,33,38);9-14,17,25,28H,6-8,15-16,18,31H2,1-5H3,(H,32,35);1H/t26-,29+;25-,28+;/m11./s1.
What are the key properties of CID 164952698?
CID 164952698 has a molecular weight of 1242.58 g/mol, XLogP of 13.12, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164952698 is sourced from PubChem (CID 164952698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).