CID 70587831

C25H26N2O6Si — CID 70587831

IUPAC—
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)[Si]c2ccccc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H26N2O6Si/c1-15-20(23(28)32-5)22(18-13-9-10-14-19(18)27(30)31)21(16(2)26-15)24(29)33-25(3,4)34-17-11-7-6-8-12-17/h6-14,22,26H,1-5H3
InChIKeyIDYIPYYAQLOSIQ-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.31
Rot. Bonds7

About CID 70587831

CID 70587831 (PubChem CID 70587831) has the molecular formula C25H26N2O6Si and a molecular weight of 478.58 g/mol.

Molecular Properties

Compound NameCID 70587831
PubChem CID70587831
Molecular FormulaC25H26N2O6Si
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name—
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)[Si]c2ccccc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H26N2O6Si/c1-15-20(23(28)32-5)22(18-13-9-10-14-19(18)27(30)31)21(16(2)26-15)24(29)33-25(3,4)34-17-11-7-6-8-12-17/h6-14,22,26H,1-5H3
InChIKeyIDYIPYYAQLOSIQ-UHFFFAOYSA-N
XLogP3.31
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 70585326
CID 70585326
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
1H-1,2-benzodiazepine;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70298977
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
CID 21442893
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753

Frequently Asked Questions

What is the IUPAC name of CID 70587831?
The IUPAC name of CID 70587831 (CID 70587831) is not available.
What is the SMILES notation for CID 70587831?
The canonical SMILES for CID 70587831 is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)[Si]c2ccccc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of CID 70587831?
The InChIKey is IDYIPYYAQLOSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6Si/c1-15-20(23(28)32-5)22(18-13-9-10-14-19(18)27(30)31)21(16(2)26-15)24(29)33-25(3,4)34-17-11-7-6-8-12-17/h6-14,22,26H,1-5H3.
What are the key properties of CID 70587831?
CID 70587831 has a molecular weight of 478.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70587831 is sourced from PubChem (CID 70587831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).