(3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

C21H20N2O — CID 70925695

IUPAC(3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESCN1C(=O)[C@H](c2ccc(C#Cc3ccccc3)cn2)[C@H]2CCC[C@H]21
InChIInChI=1S/C21H20N2O/c1-23-19-9-5-8-17(19)20(21(23)24)18-13-12-16(14-22-18)11-10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17,19-20H,5,8-9H2,1H3/t17-,19+,20-/m0/s1
InChIKeyITPSSPROTKPTLZ-SXLOBPIMSA-N
MW316.40 g/mol
LogP3.21
Rot. Bonds1

About (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

(3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (PubChem CID 70925695) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
PubChem CID70925695
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESCN1C(=O)[C@H](c2ccc(C#Cc3ccccc3)cn2)[C@H]2CCC[C@H]21
InChIInChI=1S/C21H20N2O/c1-23-19-9-5-8-17(19)20(21(23)24)18-13-12-16(14-22-18)11-10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17,19-20H,5,8-9H2,1H3/t17-,19+,20-/m0/s1
InChIKeyITPSSPROTKPTLZ-SXLOBPIMSA-N
XLogP3.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The IUPAC name of (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (CID 70925695) is (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is CN1C(=O)[C@H](c2ccc(C#Cc3ccccc3)cn2)[C@H]2CCC[C@H]21.
What is the InChIKey of (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The InChIKey is ITPSSPROTKPTLZ-SXLOBPIMSA-N. The full InChI is InChI=1S/C21H20N2O/c1-23-19-9-5-8-17(19)20(21(23)24)18-13-12-16(14-22-18)11-10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17,19-20H,5,8-9H2,1H3/t17-,19+,20-/m0/s1.
What are the key properties of (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
(3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one has a molecular weight of 316.40 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 70925695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).