7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H32N5O5S+ — CID 153256882

About 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 153256882) has the molecular formula C29H32N5O5S+ and a molecular weight of 562.67 g/mol. Its IUPAC name is 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 153256882
• Molecular Formula: C29H32N5O5S+
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.21
• IUPAC Name: 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)[NH+]4c2ccc(OC3CCOCC3)cc2C)C1
• InChI: InChI=1S/C29H31N5O5S/c1-3-23(35)33-12-4-5-18(16-33)31-27(36)26-25-24-22(8-11-30-28(24)40-26)34(29(37)32-25)21-7-6-20(15-17(21)2)39-19-9-13-38-14-10-19/h3,6-8,11,15,18-19H,1,4-5,9-10,12-14,16H2,2H3,(H,31,36)(H,32,37)/p+1
• InChIKey: WULCHHNSJDPRGD-UHFFFAOYSA-O
• XLogP: 3.46
• TPSA: 114.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 153256882) is 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)[NH+]4c2ccc(OC3CCOCC3)cc2C)C1.

What is the InChIKey of 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is WULCHHNSJDPRGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N5O5S/c1-3-23(35)33-12-4-5-18(16-33)31-27(36)26-25-24-22(8-11-30-28(24)40-26)34(29(37)32-25)21-7-6-20(15-17(21)2)39-19-9-13-38-14-10-19/h3,6-8,11,15,18-19H,1,4-5,9-10,12-14,16H2,2H3,(H,31,36)(H,32,37)/p+1.

What are the key properties of 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-(oxan-4-yloxy)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thia-5,11-diaza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 153256882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).