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

C31H35N7O2S — CID 165041151

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

7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 165041151) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 165041151
• Molecular Formula: C31H35N7O2S
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.26
• IUPAC Name: 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-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(-c5cccc6cnn(C)c56)c(C)cc24)SCC3CN2CCCC2)CC1
• InChI: InChI=1S/C31H35N7O2S/c1-4-25(39)36-12-14-37(15-13-36)30-24-16-20(2)26(23-9-7-8-21-17-32-34(3)27(21)23)29-28(24)38(31(40)33-30)22(19-41-29)18-35-10-5-6-11-35/h4,7-9,16-17,22H,1,5-6,10-15,18-19H2,2-3H3
• InChIKey: XKKAEVZWQDFTOB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 79.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	3.84
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 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 165041151) is 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-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 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-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(-c5cccc6cnn(C)c56)c(C)cc24)SCC3CN2CCCC2)CC1.

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

The InChIKey is XKKAEVZWQDFTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S/c1-4-25(39)36-12-14-37(15-13-36)30-24-16-20(2)26(23-9-7-8-21-17-32-34(3)27(21)23)29-28(24)38(31(40)33-30)22(19-41-29)18-35-10-5-6-11-35/h4,7-9,16-17,22H,1,5-6,10-15,18-19H2,2-3H3.

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

7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 569.74 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-(1-methylindazol-7-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-12-(pyrrolidin-1-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 165041151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).