benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane

C36H39N5O5 — CID 143921233

About benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane

benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane (PubChem CID 143921233) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane.

Molecular Properties

• Compound Name: benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane
• PubChem CID: 143921233
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane
• SMILES: CC.Cc1nn(C)c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C)c5)ccc3O4)ccc12.O=C(O)c1ccccc1
• InChI: InChI=1S/C27H27N5O3.C7H6O2.C2H6/c1-17-21-6-4-19(13-23(21)31(3)29-17)26(34)32-10-8-27(9-11-32)14-24(33)22-12-18(5-7-25(22)35-27)20-15-28-30(2)16-20;8-7(9)6-4-2-1-3-5-6;1-2/h4-7,12-13,15-16H,8-11,14H2,1-3H3;1-5H,(H,8,9);1-2H3
• InChIKey: JSUWKPVVMXCDSS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane?

The IUPAC name of benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane (CID 143921233) is benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane.

What is the SMILES notation for benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane?

The canonical SMILES for benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane is CC.Cc1nn(C)c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C)c5)ccc3O4)ccc12.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane?

The InChIKey is JSUWKPVVMXCDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3.C7H6O2.C2H6/c1-17-21-6-4-19(13-23(21)31(3)29-17)26(34)32-10-8-27(9-11-32)14-24(33)22-12-18(5-7-25(22)35-27)20-15-28-30(2)16-20;8-7(9)6-4-2-1-3-5-6;1-2/h4-7,12-13,15-16H,8-11,14H2,1-3H3;1-5H,(H,8,9);1-2H3.

What are the key properties of benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane?

benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane has a molecular weight of 621.74 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane is sourced from PubChem (CID 143921233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).