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

C20H27N5O4 — CID 10763579

IUPAC2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H27N5O4/c26-19-18-4-1-2-10-23(18)20(27)24(19)11-3-9-21-12-14-22(15-13-21)16-5-7-17(8-6-16)25(28)29/h5-8,18H,1-4,9-15H2
InChIKeyVPVUBBZSBOCTFQ-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.92
Rot. Bonds6

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

2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 10763579) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID10763579
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H27N5O4/c26-19-18-4-1-2-10-23(18)20(27)24(19)11-3-9-21-12-14-22(15-13-21)16-5-7-17(8-6-16)25(28)29/h5-8,18H,1-4,9-15H2
InChIKeyVPVUBBZSBOCTFQ-UHFFFAOYSA-N
XLogP1.92
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-nitrophenyl)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-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 10763579) is 2-[3-[4-(4-nitrophenyl)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-(4-nitrophenyl)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-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is VPVUBBZSBOCTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c26-19-18-4-1-2-10-23(18)20(27)24(19)11-3-9-21-12-14-22(15-13-21)16-5-7-17(8-6-16)25(28)29/h5-8,18H,1-4,9-15H2.
What are the key properties of 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 401.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 10763579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).