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

C19H25N5O4 — CID 7312478

IUPAC(8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H25N5O4/c25-18-17-3-1-2-8-22(17)19(26)23(18)14-11-20-9-12-21(13-10-20)15-4-6-16(7-5-15)24(27)28/h4-7,17H,1-3,8-14H2/t17-/m1/s1
InChIKeyGPIAAPGFNDKAPX-QGZVFWFLSA-N
MW387.44 g/mol
LogP1.53
Rot. Bonds5

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

(8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 7312478) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID7312478
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name(8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1[C@H]2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H25N5O4/c25-18-17-3-1-2-8-22(17)19(26)23(18)14-11-20-9-12-21(13-10-20)15-4-6-16(7-5-15)24(27)28/h4-7,17H,1-3,8-14H2/t17-/m1/s1
InChIKeyGPIAAPGFNDKAPX-QGZVFWFLSA-N
XLogP1.53
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 7312478) is (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1[C@H]2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is GPIAAPGFNDKAPX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N5O4/c25-18-17-3-1-2-8-22(17)19(26)23(18)14-11-20-9-12-21(13-10-20)15-4-6-16(7-5-15)24(27)28/h4-7,17H,1-3,8-14H2/t17-/m1/s1.
What are the key properties of (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 387.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 7312478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).