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

C15H15N3O2 — CID 102821898

IUPAC2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNCC#Cc1ccnc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C15H15N3O2/c16-7-2-3-10-6-8-17-13(9-10)18-14(19)11-4-1-5-12(11)15(18)20/h6,8-9,11-12H,1,4-5,7,16H2
InChIKeyCRXUNIOLVZNSBH-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.68
Rot. Bonds1

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

2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 102821898) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID102821898
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESNCC#Cc1ccnc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C15H15N3O2/c16-7-2-3-10-6-8-17-13(9-10)18-14(19)11-4-1-5-12(11)15(18)20/h6,8-9,11-12H,1,4-5,7,16H2
InChIKeyCRXUNIOLVZNSBH-UHFFFAOYSA-N
XLogP0.68
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 102821898) is 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is NCC#Cc1ccnc(N2C(=O)C3CCCC3C2=O)c1.
What is the InChIKey of 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is CRXUNIOLVZNSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-7-2-3-10-6-8-17-13(9-10)18-14(19)11-4-1-5-12(11)15(18)20/h6,8-9,11-12H,1,4-5,7,16H2.
What are the key properties of 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 102821898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).