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

C14H17N3O2 — CID 114513880

IUPAC2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(Cc3cc(N)ccn3)C(=O)C2C1
InChIInChI=1S/C14H17N3O2/c1-8-4-11-12(5-8)14(19)17(13(11)18)7-10-6-9(15)2-3-16-10/h2-3,6,8,11-12H,4-5,7H2,1H3,(H2,15,16)
InChIKeyGPFUNSBZTFNAKC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.19
Rot. Bonds2

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

2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513880) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513880
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(Cc3cc(N)ccn3)C(=O)C2C1
InChIInChI=1S/C14H17N3O2/c1-8-4-11-12(5-8)14(19)17(13(11)18)7-10-6-9(15)2-3-16-10/h2-3,6,8,11-12H,4-5,7H2,1H3,(H2,15,16)
InChIKeyGPFUNSBZTFNAKC-UHFFFAOYSA-N
XLogP1.19
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.19
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 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513880) is 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(Cc3cc(N)ccn3)C(=O)C2C1.
What is the InChIKey of 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is GPFUNSBZTFNAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-4-11-12(5-8)14(19)17(13(11)18)7-10-6-9(15)2-3-16-10/h2-3,6,8,11-12H,4-5,7H2,1H3,(H2,15,16).
What are the key properties of 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-pyridinyl)methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).