6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C23H32N2O6Si — CID 90115628

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
SMILESC/C=C/C1=CN2C(=O)c3cc(OC)c(O)cc3N(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C23H32N2O6Si/c1-8-9-14-10-17-21(31-32(6,7)23(2,3)4)25(22(28)29)16-12-18(26)19(30-5)11-15(16)20(27)24(17)13-14/h8-9,11-13,17,21,26H,10H2,1-7H3,(H,28,29)/b9-8+
InChIKeyWMPCXJVBDCUTQN-CMDGGOBGSA-N
MW460.60 g/mol
LogP4.92
Rot. Bonds4

About 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 90115628) has the molecular formula C23H32N2O6Si and a molecular weight of 460.60 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
PubChem CID90115628
Molecular FormulaC23H32N2O6Si
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
SMILESC/C=C/C1=CN2C(=O)c3cc(OC)c(O)cc3N(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2C1
InChIInChI=1S/C23H32N2O6Si/c1-8-9-14-10-17-21(31-32(6,7)23(2,3)4)25(22(28)29)16-12-18(26)19(30-5)11-15(16)20(27)24(17)13-14/h8-9,11-13,17,21,26H,10H2,1-7H3,(H,28,29)/b9-8+
InChIKeyWMPCXJVBDCUTQN-CMDGGOBGSA-N
XLogP4.92
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 90115628) is 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is C/C=C/C1=CN2C(=O)c3cc(OC)c(O)cc3N(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2C1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is WMPCXJVBDCUTQN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H32N2O6Si/c1-8-9-14-10-17-21(31-32(6,7)23(2,3)4)25(22(28)29)16-12-18(26)19(30-5)11-15(16)20(27)24(17)13-14/h8-9,11-13,17,21,26H,10H2,1-7H3,(H,28,29)/b9-8+.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 90115628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).