CID 68920342

C25H35N2O4Si — CID 68920342

IUPAC—
SMILESCC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1C(O[Si](C)C)C(C)(C)C
InChIInChI=1S/C25H35N2O4Si/c1-7-8-18-10-11-19-20(12-9-17-13-15-27(16-14-17)24(28)29)26-30-22(19)21(18)23(25(2,3)4)31-32(5)6/h10-11,17,23H,9,12-16H2,1-6H3,(H,28,29)
InChIKeyNGWAXDQBGZHJLY-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.88
Rot. Bonds6

About CID 68920342

CID 68920342 (PubChem CID 68920342) has the molecular formula C25H35N2O4Si and a molecular weight of 455.65 g/mol.

Molecular Properties

Compound NameCID 68920342
PubChem CID68920342
Molecular FormulaC25H35N2O4Si
Molecular Weight455.65 g/mol
Exact Mass455.24
IUPAC Name—
SMILESCC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1C(O[Si](C)C)C(C)(C)C
InChIInChI=1S/C25H35N2O4Si/c1-7-8-18-10-11-19-20(12-9-17-13-15-27(16-14-17)24(28)29)26-30-22(19)21(18)23(25(2,3)4)31-32(5)6/h10-11,17,23H,9,12-16H2,1-6H3,(H,28,29)
InChIKeyNGWAXDQBGZHJLY-UHFFFAOYSA-N
XLogP5.88
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 68920342?
The IUPAC name of CID 68920342 (CID 68920342) is not available.
What is the SMILES notation for CID 68920342?
The canonical SMILES for CID 68920342 is CC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1C(O[Si](C)C)C(C)(C)C.
What is the InChIKey of CID 68920342?
The InChIKey is NGWAXDQBGZHJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O4Si/c1-7-8-18-10-11-19-20(12-9-17-13-15-27(16-14-17)24(28)29)26-30-22(19)21(18)23(25(2,3)4)31-32(5)6/h10-11,17,23H,9,12-16H2,1-6H3,(H,28,29).
What are the key properties of CID 68920342?
CID 68920342 has a molecular weight of 455.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68920342 is sourced from PubChem (CID 68920342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).