(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C18H24N5O4+ — CID 7312471

IUPAC(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H23N5O4/c24-17-16-2-1-7-21(16)18(25)22(17)13-10-19-8-11-20(12-9-19)14-3-5-15(6-4-14)23(26)27/h3-6,16H,1-2,7-13H2/p+1/t16-/m0/s1
InChIKeyPDOCBLJTWVGXDE-INIZCTEOSA-O
MW374.42 g/mol
LogP-0.27
Rot. Bonds5

About (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 7312471) has the molecular formula C18H24N5O4+ and a molecular weight of 374.42 g/mol. Its IUPAC name is (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID7312471
Molecular FormulaC18H24N5O4+
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H23N5O4/c24-17-16-2-1-7-21(16)18(25)22(17)13-10-19-8-11-20(12-9-19)14-3-5-15(6-4-14)23(26)27/h3-6,16H,1-2,7-13H2/p+1/t16-/m0/s1
InChIKeyPDOCBLJTWVGXDE-INIZCTEOSA-O
XLogP-0.27
TPSA91.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 7312471) is (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is PDOCBLJTWVGXDE-INIZCTEOSA-O. The full InChI is InChI=1S/C18H23N5O4/c24-17-16-2-1-7-21(16)18(25)22(17)13-10-19-8-11-20(12-9-19)14-3-5-15(6-4-14)23(26)27/h3-6,16H,1-2,7-13H2/p+1/t16-/m0/s1.
What are the key properties of (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 374.42 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 7312471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).