(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione

C21H18N6O6S — CID 68890489

IUPAC(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione
SMILESCn1cnc(S(=O)(=O)N2C3C[C@@H]2[C@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N2C3)c1
InChIInChI=1S/C21H18N6O6S/c1-23-10-18(22-11-23)34(32,33)26-12-8-17(26)19-20(28)25(21(29)24(19)9-12)15-6-7-16(27(30)31)14-5-3-2-4-13(14)15/h2-7,10-12,17,19H,8-9H2,1H3/t12?,17-,19+/m1/s1
InChIKeyBAORKAKKIPIUJP-MKFRLIFGSA-N
MW482.48 g/mol
LogP1.46
Rot. Bonds4

About (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione

(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione (PubChem CID 68890489) has the molecular formula C21H18N6O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione
PubChem CID68890489
Molecular FormulaC21H18N6O6S
Molecular Weight482.48 g/mol
Exact Mass482.10
IUPAC Name(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione
SMILESCn1cnc(S(=O)(=O)N2C3C[C@@H]2[C@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N2C3)c1
InChIInChI=1S/C21H18N6O6S/c1-23-10-18(22-11-23)34(32,33)26-12-8-17(26)19-20(28)25(21(29)24(19)9-12)15-6-7-16(27(30)31)14-5-3-2-4-13(14)15/h2-7,10-12,17,19H,8-9H2,1H3/t12?,17-,19+/m1/s1
InChIKeyBAORKAKKIPIUJP-MKFRLIFGSA-N
XLogP1.46
TPSA138.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione (CID 68890489) is (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione is Cn1cnc(S(=O)(=O)N2C3C[C@@H]2[C@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N2C3)c1.
What is the InChIKey of (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione?
The InChIKey is BAORKAKKIPIUJP-MKFRLIFGSA-N. The full InChI is InChI=1S/C21H18N6O6S/c1-23-10-18(22-11-23)34(32,33)26-12-8-17(26)19-20(28)25(21(29)24(19)9-12)15-6-7-16(27(30)31)14-5-3-2-4-13(14)15/h2-7,10-12,17,19H,8-9H2,1H3/t12?,17-,19+/m1/s1.
What are the key properties of (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione?
(1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione has a molecular weight of 482.48 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-9-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-4,6,9-triazatricyclo[6.1.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).