CID 140734373

C38H50N3O6Si — CID 140734373

IUPAC—
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C38H50N3O6Si/c1-37(2,3)46-36(44)41-31(19-20-32(41)33(28-13-11-10-12-14-28)47-48(9)38(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(24-39-23-27)35(43)45-8/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3/t31-,32+,33+/m0/s1
InChIKeyXIHRJDILNMFQEU-WIHCDAFUSA-N
MW672.92 g/mol
LogP7.63
Rot. Bonds10

About CID 140734373

CID 140734373 (PubChem CID 140734373) has the molecular formula C38H50N3O6Si and a molecular weight of 672.92 g/mol.

Molecular Properties

Compound NameCID 140734373
PubChem CID140734373
Molecular FormulaC38H50N3O6Si
Molecular Weight672.92 g/mol
Exact Mass672.35
IUPAC Name—
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C38H50N3O6Si/c1-37(2,3)46-36(44)41-31(19-20-32(41)33(28-13-11-10-12-14-28)47-48(9)38(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(24-39-23-27)35(43)45-8/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3/t31-,32+,33+/m0/s1
InChIKeyXIHRJDILNMFQEU-WIHCDAFUSA-N
XLogP7.63
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.92
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140734373?
The IUPAC name of CID 140734373 (CID 140734373) is not available.
What is the SMILES notation for CID 140734373?
The canonical SMILES for CID 140734373 is COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of CID 140734373?
The InChIKey is XIHRJDILNMFQEU-WIHCDAFUSA-N. The full InChI is InChI=1S/C38H50N3O6Si/c1-37(2,3)46-36(44)41-31(19-20-32(41)33(28-13-11-10-12-14-28)47-48(9)38(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(24-39-23-27)35(43)45-8/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3/t31-,32+,33+/m0/s1.
What are the key properties of CID 140734373?
CID 140734373 has a molecular weight of 672.92 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140734373 is sourced from PubChem (CID 140734373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).