12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C28H30N6O3S — CID 165020543

About 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 165020543) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 165020543
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(C)ccc6cn[nH]c56)c(C)cc24)SCC3COC)CC1
• InChI: InChI=1S/C28H30N6O3S/c1-5-21(35)32-8-10-33(11-9-32)27-20-12-17(3)23(22-16(2)6-7-18-13-29-31-24(18)22)26-25(20)34(28(36)30-27)19(14-37-4)15-38-26/h5-7,12-13,19H,1,8-11,14-15H2,2-4H3,(H,29,31)
• InChIKey: PZOSTGGQPOHBIK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 165020543) is 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(C)ccc6cn[nH]c56)c(C)cc24)SCC3COC)CC1.

What is the InChIKey of 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is PZOSTGGQPOHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-5-21(35)32-8-10-33(11-9-32)27-20-12-17(3)23(22-16(2)6-7-18-13-29-31-24(18)22)26-25(20)34(28(36)30-27)19(14-37-4)15-38-26/h5-7,12-13,19H,1,8-11,14-15H2,2-4H3,(H,29,31).

What are the key properties of 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 530.65 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(methoxymethyl)-7-methyl-8-(6-methyl-1H-indazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 165020543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).