4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

C22H18N6O4S — CID 23397921

IUPAC4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)N32)c1
InChIInChI=1S/C22H18N6O4S/c1-25-11-19(24-12-25)33(31,32)26-10-14-8-18(26)20-21(29)28(22(30)27(14)20)17-7-6-13(9-23)15-4-2-3-5-16(15)17/h2-7,11-12,14,18,20H,8,10H2,1H3/t14-,18-,20+/m0/s1
InChIKeyWPZQIMPNYVWOLI-ADLFWFRXSA-N
MW462.49 g/mol
LogP1.43
Rot. Bonds3

About 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (PubChem CID 23397921) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
PubChem CID23397921
Molecular FormulaC22H18N6O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)N32)c1
InChIInChI=1S/C22H18N6O4S/c1-25-11-19(24-12-25)33(31,32)26-10-14-8-18(26)20-21(29)28(22(30)27(14)20)17-7-6-13(9-23)15-4-2-3-5-16(15)17/h2-7,11-12,14,18,20H,8,10H2,1H3/t14-,18-,20+/m0/s1
InChIKeyWPZQIMPNYVWOLI-ADLFWFRXSA-N
XLogP1.43
TPSA119.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (CID 23397921) is 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is Cn1cnc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)N32)c1.
What is the InChIKey of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The InChIKey is WPZQIMPNYVWOLI-ADLFWFRXSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-25-11-19(24-12-25)33(31,32)26-10-14-8-18(26)20-21(29)28(22(30)27(14)20)17-7-6-13(9-23)15-4-2-3-5-16(15)17/h2-7,11-12,14,18,20H,8,10H2,1H3/t14-,18-,20+/m0/s1.
What are the key properties of 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile has a molecular weight of 462.49 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R,7S)-8-(1-methylimidazol-4-yl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 23397921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).