5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H21N3O2 — CID 114513950

IUPAC5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(Cc3cccnc3NC)C(=O)C2C1
InChIInChI=1S/C16H21N3O2/c1-3-10-7-12-13(8-10)16(21)19(15(12)20)9-11-5-4-6-18-14(11)17-2/h4-6,10,12-13H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyNNNKDPCDRQGKGL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.04
Rot. Bonds4

About 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513950) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513950
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(Cc3cccnc3NC)C(=O)C2C1
InChIInChI=1S/C16H21N3O2/c1-3-10-7-12-13(8-10)16(21)19(15(12)20)9-11-5-4-6-18-14(11)17-2/h4-6,10,12-13H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyNNNKDPCDRQGKGL-UHFFFAOYSA-N
XLogP2.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513950) is 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(Cc3cccnc3NC)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is NNNKDPCDRQGKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-10-7-12-13(8-10)16(21)19(15(12)20)9-11-5-4-6-18-14(11)17-2/h4-6,10,12-13H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 287.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[[2-(methylamino)-3-pyridinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).