(6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C₂₃H₁₉N₅O — CID 163444066

About (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

(6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 163444066) has the molecular formula C₂₃H₁₉N₅O and a molecular weight of 381.44 g/mol. Its IUPAC name is (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• PubChem CID: 163444066
• Molecular Formula: C₂₃H₁₉N₅O
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.16
• IUPAC Name: (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
• SMILES: C[C@H]1CCc2cc(C#N)ccc2C1/C=N/c1ccc2[nH]nc(-c3cnco3)c2c1
• InChI: InChI=1S/C23H19N5O/c1-14-2-4-16-8-15(10-24)3-6-18(16)20(14)11-26-17-5-7-21-19(9-17)23(28-27-21)22-12-25-13-29-22/h3,5-9,11-14,20H,2,4H2,1H3,(H,27,28)/b26-11+/t14-,20?/m0/s1
• InChIKey: BAZWSEDJYFMRGI-CIPOIVSHSA-N
• XLogP: 5.16
• TPSA: 90.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The IUPAC name of (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 163444066) is (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

What is the SMILES notation for (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The canonical SMILES for (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is C[C@H]1CCc2cc(C#N)ccc2C1/C=N/c1ccc2[nH]nc(-c3cnco3)c2c1.

What is the InChIKey of (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

The InChIKey is BAZWSEDJYFMRGI-CIPOIVSHSA-N. The full InChI is InChI=1S/C23H19N5O/c1-14-2-4-16-8-15(10-24)3-6-18(16)20(14)11-26-17-5-7-21-19(9-17)23(28-27-21)22-12-25-13-29-22/h3,5-9,11-14,20H,2,4H2,1H3,(H,27,28)/b26-11+/t14-,20?/m0/s1.

What are the key properties of (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?

(6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-methyl-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]iminomethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 163444066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163444066 — identifiers, structure, computed properties (public domain)

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