2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C20H29N5O2 — CID 10619237

IUPAC2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESNc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIInChI=1S/C20H29N5O2/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)18-7-1-2-9-24(18)20(25)27/h3,5-6,15,18H,1-2,4,7-14,21H2
InChIKeyPAVWIHJJDXKUGB-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.60
Rot. Bonds5

About 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 10619237) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID10619237
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESNc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1
InChIInChI=1S/C20H29N5O2/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)18-7-1-2-9-24(18)20(25)27/h3,5-6,15,18H,1-2,4,7-14,21H2
InChIKeyPAVWIHJJDXKUGB-UHFFFAOYSA-N
XLogP1.60
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 10619237) is 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is Nc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1.
What is the InChIKey of 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is PAVWIHJJDXKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)18-7-1-2-9-24(18)20(25)27/h3,5-6,15,18H,1-2,4,7-14,21H2.
What are the key properties of 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 371.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 10619237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).