2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C24H30N4O2 — CID 11395651

IUPAC2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C24H30N4O2/c29-23-22-11-6-14-27(22)24(30)28(23)13-4-3-12-25-15-17-26(18-16-25)21-10-5-8-19-7-1-2-9-20(19)21/h1-2,5,7-10,22H,3-4,6,11-18H2
InChIKeyYJPRMXNHNXUZKK-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.17
Rot. Bonds6

About 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 11395651) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID11395651
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C24H30N4O2/c29-23-22-11-6-14-27(22)24(30)28(23)13-4-3-12-25-15-17-26(18-16-25)21-10-5-8-19-7-1-2-9-20(19)21/h1-2,5,7-10,22H,3-4,6,11-18H2
InChIKeyYJPRMXNHNXUZKK-UHFFFAOYSA-N
XLogP3.17
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 11395651) is 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YJPRMXNHNXUZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-23-22-11-6-14-27(22)24(30)28(23)13-4-3-12-25-15-17-26(18-16-25)21-10-5-8-19-7-1-2-9-20(19)21/h1-2,5,7-10,22H,3-4,6,11-18H2.
What are the key properties of 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 406.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 11395651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).