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

C17H20ClN3O2 — CID 16731847

IUPAC4-[(1R,7R,7aR)-7-hydroxy-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)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C17H20ClN3O2/c1-9(2)15-16-13(22)6-7-20(16)17(23)21(15)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyRSDGTWFEQYRSGQ-BMFZPTHFSA-N
MW333.82 g/mol
LogP2.92
Rot. Bonds2

About 4-[(1R,7R,7aR)-7-hydroxy-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-hydroxy-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 16731847) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[(1R,7R,7aR)-7-hydroxy-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-hydroxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
PubChem CID16731847
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-[(1R,7R,7aR)-7-hydroxy-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)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C17H20ClN3O2/c1-9(2)15-16-13(22)6-7-20(16)17(23)21(15)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyRSDGTWFEQYRSGQ-BMFZPTHFSA-N
XLogP2.92
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,7R,7aR)-7-hydroxy-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7R,7aR)-7-hydroxy-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-hydroxy-3-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile (CID 16731847) is 4-[(1R,7R,7aR)-7-hydroxy-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-hydroxy-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-hydroxy-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)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl.
What is the InChIKey of 4-[(1R,7R,7aR)-7-hydroxy-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 RSDGTWFEQYRSGQ-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-9(2)15-16-13(22)6-7-20(16)17(23)21(15)12-5-4-11(8-19)14(18)10(12)3/h4-5,9,13,15-16,22H,6-7H2,1-3H3/t13-,15-,16+/m1/s1.
What are the key properties of 4-[(1R,7R,7aR)-7-hydroxy-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-hydroxy-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 333.82 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,7R,7aR)-7-hydroxy-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 16731847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).