CID 67272521

C37H59N6O5Si — CID 67272521

IUPAC—
SMILESCc1cnc(CN(Cc2ncccc2C(O[Si](C)C)C(C)(C)C)C2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C37H59N6O5Si/c1-25-21-26(2)29(39-22-25)23-43(24-30-28(15-14-18-38-30)31(35(3,4)5)48-49(12)13)27-16-19-42(20-17-27)32(40-33(44)46-36(6,7)8)41-34(45)47-37(9,10)11/h14-15,18,21-22,27,31H,16-17,19-20,23-24H2,1-13H3,(H,40,41,44,45)
InChIKeyWRBOFRAGOZXVQC-UHFFFAOYSA-N
MW696.00 g/mol
LogP7.73
Rot. Bonds8

About CID 67272521

CID 67272521 (PubChem CID 67272521) has the molecular formula C37H59N6O5Si and a molecular weight of 696.00 g/mol.

Molecular Properties

Compound NameCID 67272521
PubChem CID67272521
Molecular FormulaC37H59N6O5Si
Molecular Weight696.00 g/mol
Exact Mass695.43
IUPAC Name—
SMILESCc1cnc(CN(Cc2ncccc2C(O[Si](C)C)C(C)(C)C)C2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C37H59N6O5Si/c1-25-21-26(2)29(39-22-25)23-43(24-30-28(15-14-18-38-30)31(35(3,4)5)48-49(12)13)27-16-19-42(20-17-27)32(40-33(44)46-36(6,7)8)41-34(45)47-37(9,10)11/h14-15,18,21-22,27,31H,16-17,19-20,23-24H2,1-13H3,(H,40,41,44,45)
InChIKeyWRBOFRAGOZXVQC-UHFFFAOYSA-N
XLogP7.73
TPSA118.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.00
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of CID 67272521?
The IUPAC name of CID 67272521 (CID 67272521) is not available.
What is the SMILES notation for CID 67272521?
The canonical SMILES for CID 67272521 is Cc1cnc(CN(Cc2ncccc2C(O[Si](C)C)C(C)(C)C)C2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of CID 67272521?
The InChIKey is WRBOFRAGOZXVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N6O5Si/c1-25-21-26(2)29(39-22-25)23-43(24-30-28(15-14-18-38-30)31(35(3,4)5)48-49(12)13)27-16-19-42(20-17-27)32(40-33(44)46-36(6,7)8)41-34(45)47-37(9,10)11/h14-15,18,21-22,27,31H,16-17,19-20,23-24H2,1-13H3,(H,40,41,44,45).
What are the key properties of CID 67272521?
CID 67272521 has a molecular weight of 696.00 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67272521 is sourced from PubChem (CID 67272521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).