4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

C23H34ClN3O2Si — CID 59754270

IUPAC4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C23H34ClN3O2Si/c1-14(2)20-21-18(29-30(7,8)23(4,5)6)11-12-26(21)22(28)27(20)17-10-9-16(13-25)19(24)15(17)3/h9-10,14,18,20-21H,11-12H2,1-8H3/t18-,20-,21+/m1/s1
InChIKeyRWBHOUFCEHCZKJ-NRSPTQNISA-N
MW448.08 g/mol
LogP5.95
Rot. Bonds4

About 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile

4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 59754270) has the molecular formula C23H34ClN3O2Si and a molecular weight of 448.08 g/mol. Its IUPAC name is 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID59754270
Molecular FormulaC23H34ClN3O2Si
Molecular Weight448.08 g/mol
Exact Mass447.21
IUPAC Name4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C23H34ClN3O2Si/c1-14(2)20-21-18(29-30(7,8)23(4,5)6)11-12-26(21)22(28)27(20)17-10-9-16(13-25)19(24)15(17)3/h9-10,14,18,20-21H,11-12H2,1-8H3/t18-,20-,21+/m1/s1
InChIKeyRWBHOUFCEHCZKJ-NRSPTQNISA-N
XLogP5.95
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.08
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 59754270) is 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)N3CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is RWBHOUFCEHCZKJ-NRSPTQNISA-N. The full InChI is InChI=1S/C23H34ClN3O2Si/c1-14(2)20-21-18(29-30(7,8)23(4,5)6)11-12-26(21)22(28)27(20)17-10-9-16(13-25)19(24)15(17)3/h9-10,14,18,20-21H,11-12H2,1-8H3/t18-,20-,21+/m1/s1.
What are the key properties of 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile?
4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 448.08 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 59754270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).