methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate

C22H22ClN3O2 — CID 71215218

IUPACmethyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN2C(C#Cc3cccc(Cl)c3)CC[C@H]2C1
InChIInChI=1S/C22H22ClN3O2/c1-28-22(27)20-6-3-11-24-21(20)25-12-13-26-18(9-10-19(26)15-25)8-7-16-4-2-5-17(23)14-16/h2-6,11,14,18-19H,9-10,12-13,15H2,1H3/t18?,19-/m0/s1
InChIKeyKANAMSROTJGUJX-GGYWPGCISA-N
MW395.89 g/mol
LogP3.23
Rot. Bonds2

About methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate

methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (PubChem CID 71215218) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
PubChem CID71215218
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Namemethyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCN2C(C#Cc3cccc(Cl)c3)CC[C@H]2C1
InChIInChI=1S/C22H22ClN3O2/c1-28-22(27)20-6-3-11-24-21(20)25-12-13-26-18(9-10-19(26)15-25)8-7-16-4-2-5-17(23)14-16/h2-6,11,14,18-19H,9-10,12-13,15H2,1H3/t18?,19-/m0/s1
InChIKeyKANAMSROTJGUJX-GGYWPGCISA-N
XLogP3.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate 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 methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (CID 71215218) is methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCN2C(C#Cc3cccc(Cl)c3)CC[C@H]2C1.
What is the InChIKey of methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
The InChIKey is KANAMSROTJGUJX-GGYWPGCISA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-28-22(27)20-6-3-11-24-21(20)25-12-13-26-18(9-10-19(26)15-25)8-7-16-4-2-5-17(23)14-16/h2-6,11,14,18-19H,9-10,12-13,15H2,1H3/t18?,19-/m0/s1.
What are the key properties of methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate?
methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 71215218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).