3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C26H31N5O4S — CID 130316050

About 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 130316050) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 130316050
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1cnc(NC(=O)CCC2C3=CNNC3C3(C)CCC4c5ccc(O)c([N+](=O)[O-])c5CCC4C23)s1
• InChI: InChI=1S/C26H31N5O4S/c1-13-11-27-25(36-13)29-21(33)8-6-17-19-12-28-30-24(19)26(2)10-9-15-14-5-7-20(32)23(31(34)35)18(14)4-3-16(15)22(17)26/h5,7,11-12,15-17,22,24,28,30,32H,3-4,6,8-10H2,1-2H3,(H,27,29,33)
• InChIKey: VLKQMBYUEGPULD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 129.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 130316050) is 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2C3=CNNC3C3(C)CCC4c5ccc(O)c([N+](=O)[O-])c5CCC4C23)s1.

What is the InChIKey of 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is VLKQMBYUEGPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-13-11-27-25(36-13)29-21(33)8-6-17-19-12-28-30-24(19)26(2)10-9-15-14-5-7-20(32)23(31(34)35)18(14)4-3-16(15)22(17)26/h5,7,11-12,15-17,22,24,28,30,32H,3-4,6,8-10H2,1-2H3,(H,27,29,33).

What are the key properties of 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?

3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 509.63 g/mol, XLogP of 4.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 130316050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).