7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H30N6O3S — CID 130475012

About 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475012) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475012
• Molecular Formula: C27H30N6O3S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.21
• IUPAC Name: 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(CC(C)C)nc2C)C1
• InChI: InChI=1S/C27H30N6O3S/c1-5-21(34)32-12-6-7-18(14-32)30-25(35)24-23-22-20(10-11-28-26(22)37-24)33(27(36)31-23)19-9-8-17(13-15(2)3)29-16(19)4/h5,8-11,15,18H,1,6-7,12-14H2,2-4H3,(H,30,35)(H,31,36)
• InChIKey: WUCJEYBUMAUOJQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475012) is 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(CC(C)C)nc2C)C1.

What is the InChIKey of 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is WUCJEYBUMAUOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-5-21(34)32-12-6-7-18(14-32)30-25(35)24-23-22-20(10-11-28-26(22)37-24)33(27(36)31-23)19-9-8-17(13-15(2)3)29-16(19)4/h5,8-11,15,18H,1,6-7,12-14H2,2-4H3,(H,30,35)(H,31,36).

What are the key properties of 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).