(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C21H18N6O6S — CID 69310258

IUPAC(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)c1
InChIInChI=1S/C21H18N6O6S/c1-23-10-18(22-11-23)34(32,33)24-9-12-8-17(24)19-20(28)26(21(29)25(12)19)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+/m0/s1
InChIKeyPKDJRKRIRUZNHC-OYYNGEPBSA-N
MW482.48 g/mol
LogP1.46
Rot. Bonds4

About (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 69310258) has the molecular formula C21H18N6O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID69310258
Molecular FormulaC21H18N6O6S
Molecular Weight482.48 g/mol
Exact Mass482.10
IUPAC Name(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)c1
InChIInChI=1S/C21H18N6O6S/c1-23-10-18(22-11-23)34(32,33)24-9-12-8-17(24)19-20(28)26(21(29)25(12)19)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+/m0/s1
InChIKeyPKDJRKRIRUZNHC-OYYNGEPBSA-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 (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 69310258) is (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])c5ccccc45)C(=O)N32)c1.
What is the InChIKey of (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is PKDJRKRIRUZNHC-OYYNGEPBSA-N. The full InChI is InChI=1S/C21H18N6O6S/c1-23-10-18(22-11-23)34(32,33)24-9-12-8-17(24)19-20(28)26(21(29)25(12)19)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+/m0/s1.
What are the key properties of (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]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 (1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 69310258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).