CID 170727361

C25H27N2O4Si — CID 170727361

IUPAC—
SMILESO=C1CCC([Si])[C@H](Oc2ccc3c(c2)OCC32CCN(Cc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C25H27N2O4Si/c28-22-9-8-21(32)23(24(29)26-22)31-18-6-7-19-20(14-18)30-16-25(19)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,23H,8-13,15-16H2,(H,26,28,29)/t21?,23-/m0/s1
InChIKeyYMBBDRZLMJAYLK-YANBTOMASA-N
MW447.59 g/mol
LogP2.75
Rot. Bonds4

About CID 170727361

CID 170727361 (PubChem CID 170727361) has the molecular formula C25H27N2O4Si and a molecular weight of 447.59 g/mol.

Molecular Properties

Compound NameCID 170727361
PubChem CID170727361
Molecular FormulaC25H27N2O4Si
Molecular Weight447.59 g/mol
Exact Mass447.17
IUPAC Name—
SMILESO=C1CCC([Si])[C@H](Oc2ccc3c(c2)OCC32CCN(Cc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C25H27N2O4Si/c28-22-9-8-21(32)23(24(29)26-22)31-18-6-7-19-20(14-18)30-16-25(19)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,23H,8-13,15-16H2,(H,26,28,29)/t21?,23-/m0/s1
InChIKeyYMBBDRZLMJAYLK-YANBTOMASA-N
XLogP2.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66656173
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
3-[6-(2,3-dihydro-1H-inden-1-yloxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 77403981
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746
2-[6-(5-phenylpentoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
CID 56600573
3-[6-(2-phenoxyethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655858
1'-benzyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,3'-pyrrolidine]
CID 68557532
3-[7-oxo-1'-[(4-phenylthiophen-2-yl)methyl]spiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
CID 169242351
3-[1'-[[3-(hydroxymethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170279144
3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655689
3-[1'-[(2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
CID 169242357
3-[1'-(1H-indol-7-ylmethyl)-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
CID 169242371

Frequently Asked Questions

What is the IUPAC name of CID 170727361?
The IUPAC name of CID 170727361 (CID 170727361) is not available.
What is the SMILES notation for CID 170727361?
The canonical SMILES for CID 170727361 is O=C1CCC([Si])[C@H](Oc2ccc3c(c2)OCC32CCN(Cc3ccccc3)CC2)C(=O)N1.
What is the InChIKey of CID 170727361?
The InChIKey is YMBBDRZLMJAYLK-YANBTOMASA-N. The full InChI is InChI=1S/C25H27N2O4Si/c28-22-9-8-21(32)23(24(29)26-22)31-18-6-7-19-20(14-18)30-16-25(19)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,23H,8-13,15-16H2,(H,26,28,29)/t21?,23-/m0/s1.
What are the key properties of CID 170727361?
CID 170727361 has a molecular weight of 447.59 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170727361 is sourced from PubChem (CID 170727361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).