CID 68922179

C29H47N2O5Si — CID 68922179

IUPAC—
SMILESCCOCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C(O[Si](C)C)C(C)(C)C
InChIInChI=1S/C29H47N2O5Si/c1-10-33-19-21-12-13-22-23(30-35-25(22)24(21)26(28(2,3)4)36-37(8)9)14-11-20-15-17-31(18-16-20)27(32)34-29(5,6)7/h12-13,20,26H,10-11,14-19H2,1-9H3
InChIKeyQGVWFHQKWMGEAI-UHFFFAOYSA-N
MW531.79 g/mol
LogP7.30
Rot. Bonds9

About CID 68922179

CID 68922179 (PubChem CID 68922179) has the molecular formula C29H47N2O5Si and a molecular weight of 531.79 g/mol.

Molecular Properties

Compound NameCID 68922179
PubChem CID68922179
Molecular FormulaC29H47N2O5Si
Molecular Weight531.79 g/mol
Exact Mass531.33
IUPAC Name—
SMILESCCOCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C(O[Si](C)C)C(C)(C)C
InChIInChI=1S/C29H47N2O5Si/c1-10-33-19-21-12-13-22-23(30-35-25(22)24(21)26(28(2,3)4)36-37(8)9)14-11-20-15-17-31(18-16-20)27(32)34-29(5,6)7/h12-13,20,26H,10-11,14-19H2,1-9H3
InChIKeyQGVWFHQKWMGEAI-UHFFFAOYSA-N
XLogP7.30
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 68926076
CID 68926076
CID 68925535
CID 68925535
tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 68922233
CID 68920342
CID 68920342
CID 68918734
CID 68918734
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018377
tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-hydroxyethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018713
tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924966
tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920129
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018658
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979
tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68917328

Frequently Asked Questions

What is the IUPAC name of CID 68922179?
The IUPAC name of CID 68922179 (CID 68922179) is not available.
What is the SMILES notation for CID 68922179?
The canonical SMILES for CID 68922179 is CCOCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C(O[Si](C)C)C(C)(C)C.
What is the InChIKey of CID 68922179?
The InChIKey is QGVWFHQKWMGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2O5Si/c1-10-33-19-21-12-13-22-23(30-35-25(22)24(21)26(28(2,3)4)36-37(8)9)14-11-20-15-17-31(18-16-20)27(32)34-29(5,6)7/h12-13,20,26H,10-11,14-19H2,1-9H3.
What are the key properties of CID 68922179?
CID 68922179 has a molecular weight of 531.79 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68922179 is sourced from PubChem (CID 68922179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).