methyl 2-[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 73231601

IUPACmethyl 2-[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)CCC2C1
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
InChIKeyKANAMSROTJGUJX-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.23
Rot. Bonds2

About methyl 2-[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-[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 73231601) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is methyl 2-[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-[6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate
PubChem CID73231601
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Namemethyl 2-[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)CCC2C1
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
InChIKeyKANAMSROTJGUJX-UHFFFAOYSA-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-[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

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Related Compounds

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CID 1483244
Allyl 6-(4-phenylpiperazino)nicotinate
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Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
Methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 4640398
ethyl 2-((3R,5S)-4-(4-amino-3,5-dichlorobenzoyl)-3,5-dimethylpiperazin-1-yl)nicotinate
CID 44420238
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
Ethyl 6-{4-[(benzylamino)carbonyl]piperazin-1-yl}-5-chloronicotinate
CID 24751581
Ethyl 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[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-[6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridine-3-carboxylate (CID 73231601) is methyl 2-[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-[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-[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)CCC2C1.
What is the InChIKey of methyl 2-[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-UHFFFAOYSA-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.
What are the key properties of methyl 2-[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-[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-[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 73231601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).