4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one

C31H34N6O3S — CID 164973890

About 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one (PubChem CID 164973890) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one
• PubChem CID: 164973890
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC2(COC2)C3)C[C@H]1C
• InChI: InChI=1S/C31H34N6O3S/c1-6-24(38)35-12-20(4)36(13-19(35)3)29-23-10-18(2)25(22-9-7-8-21-11-32-34(5)26(21)22)28-27(23)37(30(39)33-29)14-31(17-41-28)15-40-16-31/h6-11,19-20H,1,12-17H2,2-5H3/t19-,20+/m1/s1
• InChIKey: IDNIIYFPYLITLM-UXHICEINSA-N
• XLogP: 3.99
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one (CID 164973890) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6cnn(C)c56)c(C)cc24)SCC2(COC2)C3)C[C@H]1C.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

The InChIKey is IDNIIYFPYLITLM-UXHICEINSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-6-24(38)35-12-20(4)36(13-19(35)3)29-23-10-18(2)25(22-9-7-8-21-11-32-34(5)26(21)22)28-27(23)37(30(39)33-29)14-31(17-41-28)15-40-16-31/h6-11,19-20H,1,12-17H2,2-5H3/t19-,20+/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one?

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one has a molecular weight of 570.72 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-8-(1-methylindazol-7-yl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-12,3'-oxetane]-2-one is sourced from PubChem (CID 164973890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).