CID 176998152

C43H48N3O5Si — CID 176998152

IUPAC—
SMILESCC(C)(C)c1ccc([Si](OC2CC(c3cc(NC(=O)COc4cccc(OCc5ccccc5)c4C=O)n(C(C)(C)C)n3)C2)c2ccccc2)cc1
InChIInChI=1S/C43H48N3O5Si/c1-42(2,3)32-20-22-35(23-21-32)52(34-16-11-8-12-17-34)51-33-24-31(25-33)37-26-40(46(45-37)43(4,5)6)44-41(48)29-50-39-19-13-18-38(36(39)27-47)49-28-30-14-9-7-10-15-30/h7-23,26-27,31,33H,24-25,28-29H2,1-6H3,(H,44,48)
InChIKeyOPCPZWDSCQLBFE-UHFFFAOYSA-N
MW714.96 g/mol
LogP7.41
Rot. Bonds13

About CID 176998152

CID 176998152 (PubChem CID 176998152) has the molecular formula C43H48N3O5Si and a molecular weight of 714.96 g/mol.

Molecular Properties

Compound NameCID 176998152
PubChem CID176998152
Molecular FormulaC43H48N3O5Si
Molecular Weight714.96 g/mol
Exact Mass714.34
IUPAC Name—
SMILESCC(C)(C)c1ccc([Si](OC2CC(c3cc(NC(=O)COc4cccc(OCc5ccccc5)c4C=O)n(C(C)(C)C)n3)C2)c2ccccc2)cc1
InChIInChI=1S/C43H48N3O5Si/c1-42(2,3)32-20-22-35(23-21-32)52(34-16-11-8-12-17-34)51-33-24-31(25-33)37-26-40(46(45-37)43(4,5)6)44-41(48)29-50-39-19-13-18-38(36(39)27-47)49-28-30-14-9-7-10-15-30/h7-23,26-27,31,33H,24-25,28-29H2,1-6H3,(H,44,48)
InChIKeyOPCPZWDSCQLBFE-UHFFFAOYSA-N
XLogP7.41
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
CID 170451325
benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate
CID 169142417
2-(2-formyl-3-phenylmethoxyphenoxy)acetamide
CID 176997821
benzyl N-[1-tert-butyl-3-[(1R,3R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)cyclopentyl]pyrazol-5-yl]carbamate
CID 164880088
cis-(1S,3R)-3-[[2-(2-phenylmethoxyphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675144
3-(4-tert-butyl-2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 12788212
[3-[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethoxy]-2-formylphenyl]boronic acid
CID 166428787
N-(1-tert-butyl-3-phenylpyrazol-5-yl)-2-(oxolan-3-ylmethoxy)acetamide
CID 126792887
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 27832039
benzyl N-[1-tert-butyl-5-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-3-yl]carbamate
CID 164880400
N-(4-tert-butylphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7914312
propan-2-yl N-[3-[5-[(2-bromoacetyl)amino]-1-tert-butylpyrazol-3-yl]cyclobutyl]carbamate
CID 176998440

Frequently Asked Questions

What is the IUPAC name of CID 176998152?
The IUPAC name of CID 176998152 (CID 176998152) is not available.
What is the SMILES notation for CID 176998152?
The canonical SMILES for CID 176998152 is CC(C)(C)c1ccc([Si](OC2CC(c3cc(NC(=O)COc4cccc(OCc5ccccc5)c4C=O)n(C(C)(C)C)n3)C2)c2ccccc2)cc1.
What is the InChIKey of CID 176998152?
The InChIKey is OPCPZWDSCQLBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N3O5Si/c1-42(2,3)32-20-22-35(23-21-32)52(34-16-11-8-12-17-34)51-33-24-31(25-33)37-26-40(46(45-37)43(4,5)6)44-41(48)29-50-39-19-13-18-38(36(39)27-47)49-28-30-14-9-7-10-15-30/h7-23,26-27,31,33H,24-25,28-29H2,1-6H3,(H,44,48).
What are the key properties of CID 176998152?
CID 176998152 has a molecular weight of 714.96 g/mol, XLogP of 7.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176998152 is sourced from PubChem (CID 176998152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).