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

C14H15ClN4O — CID 42618088

IUPAC4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(NC2=NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClN4O/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyYGFLHEFMYLKXNU-VXGBXAGGSA-N
MW290.75 g/mol
LogP1.74
Rot. Bonds1

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

4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile (PubChem CID 42618088) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile
PubChem CID42618088
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(NC2=NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClN4O/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyYGFLHEFMYLKXNU-VXGBXAGGSA-N
XLogP1.74
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-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-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile (CID 42618088) is 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile is Cc1c(NC2=NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl.
What is the InChIKey of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile?
The InChIKey is YGFLHEFMYLKXNU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18)/t11-,12-/m1/s1.
What are the key properties of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile?
4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile has a molecular weight of 290.75 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 42618088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).