2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide

C83H83N11O9S — CID 159113940

About 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide

2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide (PubChem CID 159113940) has the molecular formula C83H83N11O9S and a molecular weight of 1410.71 g/mol. Its IUPAC name is 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide
• PubChem CID: 159113940
• Molecular Formula: C83H83N11O9S
• Molecular Weight: 1410.71 g/mol
• Exact Mass: 1409.61
• IUPAC Name: 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC1)CC(n1cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n1)C2.CC#CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)[nH]1)C2.CC#CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2
• InChI: InChI=1S/C28H28N4O3.C28H27N3O3S.C27H28N4O3/c1-2-6-23(33)32-15-13-28(14-16-32)17-20(18-28)27-30-24(25(31-27)26(29)34)19-9-11-22(12-10-19)35-21-7-4-3-5-8-21;1-2-6-23(32)31-15-13-28(14-16-31)17-20(18-28)27-30-24(25(35-27)26(29)33)19-9-11-22(12-10-19)34-21-7-4-3-5-8-21;1-2-24(32)30-14-12-27(13-15-30)16-20(17-27)31-18-23(26(28)33)25(29-31)19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-5,7-12,20H,13-18H2,1H3,(H2,29,34)(H,30,31);3-5,7-12,20H,13-18H2,1H3,(H2,29,33);2-11,18,20H,1,12-17H2,(H2,28,33)
• InChIKey: KEVPPYMHSMLYTJ-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 277.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.71
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide (CID 159113940) is 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC2(CC1)CC(n1cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n1)C2.CC#CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)[nH]1)C2.CC#CC(=O)N1CCC2(CC1)CC(c1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s1)C2.

What is the InChIKey of 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide?

The InChIKey is KEVPPYMHSMLYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.C28H27N3O3S.C27H28N4O3/c1-2-6-23(33)32-15-13-28(14-16-32)17-20(18-28)27-30-24(25(31-27)26(29)34)19-9-11-22(12-10-19)35-21-7-4-3-5-8-21;1-2-6-23(32)31-15-13-28(14-16-31)17-20(18-28)27-30-24(25(35-27)26(29)33)19-9-11-22(12-10-19)34-21-7-4-3-5-8-21;1-2-24(32)30-14-12-27(13-15-30)16-20(17-27)31-18-23(26(28)33)25(29-31)19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-5,7-12,20H,13-18H2,1H3,(H2,29,34)(H,30,31);3-5,7-12,20H,13-18H2,1H3,(H2,29,33);2-11,18,20H,1,12-17H2,(H2,28,33).

What are the key properties of 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide?

2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide has a molecular weight of 1410.71 g/mol, XLogP of 14.26, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1H-imidazole-5-carboxamide;2-(7-but-2-ynoyl-7-azaspiro[3.5]nonan-2-yl)-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide;3-(4-phenoxyphenyl)-1-(7-prop-2-enoyl-7-azaspiro[3.5]nonan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 159113940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).