(7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C23H31N3O3Si — CID 71192288

IUPAC(7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN2C(=O)N(c3ccc(-n4ccccc4=O)cc3)CC12
InChIInChI=1S/C23H31N3O3Si/c1-23(2,3)30(4,5)29-20-13-15-25-19(20)16-26(22(25)28)18-11-9-17(10-12-18)24-14-7-6-8-21(24)27/h6-12,14,19-20H,13,15-16H2,1-5H3/t19?,20-/m0/s1
InChIKeyWQGTXHXDRVFEQZ-ANYOKISRSA-N
MW425.61 g/mol
LogP4.24
Rot. Bonds4

About (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 71192288) has the molecular formula C23H31N3O3Si and a molecular weight of 425.61 g/mol. Its IUPAC name is (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID71192288
Molecular FormulaC23H31N3O3Si
Molecular Weight425.61 g/mol
Exact Mass425.21
IUPAC Name(7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN2C(=O)N(c3ccc(-n4ccccc4=O)cc3)CC12
InChIInChI=1S/C23H31N3O3Si/c1-23(2,3)30(4,5)29-20-13-15-25-19(20)16-26(22(25)28)18-11-9-17(10-12-18)24-14-7-6-8-21(24)27/h6-12,14,19-20H,13,15-16H2,1-5H3/t19?,20-/m0/s1
InChIKeyWQGTXHXDRVFEQZ-ANYOKISRSA-N
XLogP4.24
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 71192288) is (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CCN2C(=O)N(c3ccc(-n4ccccc4=O)cc3)CC12.
What is the InChIKey of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is WQGTXHXDRVFEQZ-ANYOKISRSA-N. The full InChI is InChI=1S/C23H31N3O3Si/c1-23(2,3)30(4,5)29-20-13-15-25-19(20)16-26(22(25)28)18-11-9-17(10-12-18)24-14-7-6-8-21(24)27/h6-12,14,19-20H,13,15-16H2,1-5H3/t19?,20-/m0/s1.
What are the key properties of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 425.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[4-(2-oxo-1-pyridinyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 71192288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).