(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C21H18N6O6S — CID 91151947

IUPAC(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc([N+](=O)[O-])c5ccccc45)c(=O)n23)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/h2-7,10-12,17,28H,8-9H2,1H3/t12-,17-/m0/s1
InChIKeyXUAORWYDUNMRRS-SJCJKPOMSA-N
MW482.48 g/mol
LogP1.83
Rot. Bonds4

About (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 91151947) has the molecular formula C21H18N6O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID91151947
Molecular FormulaC21H18N6O6S
Molecular Weight482.48 g/mol
Exact Mass482.10
IUPAC Name(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc([N+](=O)[O-])c5ccccc45)c(=O)n23)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/h2-7,10-12,17,28H,8-9H2,1H3/t12-,17-/m0/s1
InChIKeyXUAORWYDUNMRRS-SJCJKPOMSA-N
XLogP1.83
TPSA145.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 91151947) is (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2c2c(O)n(-c4ccc([N+](=O)[O-])c5ccccc45)c(=O)n23)c1.
What is the InChIKey of (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is XUAORWYDUNMRRS-SJCJKPOMSA-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/h2-7,10-12,17,28H,8-9H2,1H3/t12-,17-/m0/s1.
What are the key properties of (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 482.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-hydroxy-8-(1-methylimidazol-4-yl)sulfonyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 91151947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).