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

C21H27N5O5 — CID 3647657

IUPAC2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H27N5O5/c27-19(5-3-11-25-20(28)18-4-1-2-10-24(18)21(25)29)23-14-12-22(13-15-23)16-6-8-17(9-7-16)26(30)31/h6-9,18H,1-5,10-15H2
InChIKeyWJEZNUNMASUYOX-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.84
Rot. Bonds6

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

2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 3647657) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID3647657
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H27N5O5/c27-19(5-3-11-25-20(28)18-4-1-2-10-24(18)21(25)29)23-14-12-22(13-15-23)16-6-8-17(9-7-16)26(30)31/h6-9,18H,1-5,10-15H2
InChIKeyWJEZNUNMASUYOX-UHFFFAOYSA-N
XLogP1.84
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.84
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-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 3647657) is 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is WJEZNUNMASUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c27-19(5-3-11-25-20(28)18-4-1-2-10-24(18)21(25)29)23-14-12-22(13-15-23)16-6-8-17(9-7-16)26(30)31/h6-9,18H,1-5,10-15H2.
What are the key properties of 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 429.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 3647657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).