CID 135007556

C21H29N2O2SeSi — CID 135007556

IUPAC—
SMILESC=C=C[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1/C([Se])=N/c1ccccc1
InChIInChI=1S/C21H29N2O2SeSi/c1-8-12-17-18(15(2)25-27(6,7)21(3,4)5)19(24)23(17)20(26)22-16-13-10-9-11-14-16/h9-15,17-18H,1H2,2-7H3/b22-20-/t15-,17-,18-/m1/s1
InChIKeyORDCZWKXZFGQER-HVUVVRJSSA-N
MW448.52 g/mol
LogP4.42
Rot. Bonds5

About CID 135007556

CID 135007556 (PubChem CID 135007556) has the molecular formula C21H29N2O2SeSi and a molecular weight of 448.52 g/mol.

Molecular Properties

Compound NameCID 135007556
PubChem CID135007556
Molecular FormulaC21H29N2O2SeSi
Molecular Weight448.52 g/mol
Exact Mass449.12
IUPAC Name—
SMILESC=C=C[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1/C([Se])=N/c1ccccc1
InChIInChI=1S/C21H29N2O2SeSi/c1-8-12-17-18(15(2)25-27(6,7)21(3,4)5)19(24)23(17)20(26)22-16-13-10-9-11-14-16/h9-15,17-18H,1H2,2-7H3/b22-20-/t15-,17-,18-/m1/s1
InChIKeyORDCZWKXZFGQER-HVUVVRJSSA-N
XLogP4.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 122387179
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethenyl-4-oxoazetidin-1-yl]acetate
CID 101370654
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-phenylimino-3-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 122397279
(6S,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)-2-phenylimino-3-thia-1-azabicyclo[4.2.0]oct-4-en-8-one
CID 122397275
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide
CID 122387183
(2S,2aR)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2a,8-dihydro-2H-azeto[2,1-b][1,3]benzoselenazin-1-one
CID 11211631
ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate
CID 10579526
(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one
CID 87213583
methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate
CID 88604011

Frequently Asked Questions

What is the IUPAC name of CID 135007556?
The IUPAC name of CID 135007556 (CID 135007556) is not available.
What is the SMILES notation for CID 135007556?
The canonical SMILES for CID 135007556 is C=C=C[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1/C([Se])=N/c1ccccc1.
What is the InChIKey of CID 135007556?
The InChIKey is ORDCZWKXZFGQER-HVUVVRJSSA-N. The full InChI is InChI=1S/C21H29N2O2SeSi/c1-8-12-17-18(15(2)25-27(6,7)21(3,4)5)19(24)23(17)20(26)22-16-13-10-9-11-14-16/h9-15,17-18H,1H2,2-7H3/b22-20-/t15-,17-,18-/m1/s1.
What are the key properties of CID 135007556?
CID 135007556 has a molecular weight of 448.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135007556 is sourced from PubChem (CID 135007556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).