1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide

C40H47N9O6 — CID 161114035

About 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide

1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide (PubChem CID 161114035) has the molecular formula C40H47N9O6 and a molecular weight of 749.87 g/mol. Its IUPAC name is 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide.

Molecular Properties

• Compound Name: 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide
• PubChem CID: 161114035
• Molecular Formula: C40H47N9O6
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.36
• IUPAC Name: 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide
• SMILES: COC(C)(OC)N(C)C.Cc1nc(-c2cnc3c(c2)CCC3NC(=O)c2ccccc2)no1.NC(=NO)c1cnc2c(c1)CCC2NC(=O)c1ccccc1
• InChI: InChI=1S/C18H16N4O2.C16H16N4O2.C6H15NO2/c1-11-20-17(22-24-11)14-9-13-7-8-15(16(13)19-10-14)21-18(23)12-5-3-2-4-6-12;17-15(20-22)12-8-11-6-7-13(14(11)18-9-12)19-16(21)10-4-2-1-3-5-10;1-6(8-4,9-5)7(2)3/h2-6,9-10,15H,7-8H2,1H3,(H,21,23);1-5,8-9,13,22H,6-7H2,(H2,17,20)(H,19,21);1-5H3
• InChIKey: UKBPSKPOYBYVDH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 203.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide?

The IUPAC name of 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide (CID 161114035) is 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide.

What is the SMILES notation for 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide?

The canonical SMILES for 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide is COC(C)(OC)N(C)C.Cc1nc(-c2cnc3c(c2)CCC3NC(=O)c2ccccc2)no1.NC(=NO)c1cnc2c(c1)CCC2NC(=O)c1ccccc1.

What is the InChIKey of 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide?

The InChIKey is UKBPSKPOYBYVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C16H16N4O2.C6H15NO2/c1-11-20-17(22-24-11)14-9-13-7-8-15(16(13)19-10-14)21-18(23)12-5-3-2-4-6-12;17-15(20-22)12-8-11-6-7-13(14(11)18-9-12)19-16(21)10-4-2-1-3-5-10;1-6(8-4,9-5)7(2)3/h2-6,9-10,15H,7-8H2,1H3,(H,21,23);1-5,8-9,13,22H,6-7H2,(H2,17,20)(H,19,21);1-5H3.

What are the key properties of 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide?

1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide has a molecular weight of 749.87 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethoxy-N,N-dimethylethanamine;N-[3-(N'-hydroxycarbamimidoyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide;N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]benzamide is sourced from PubChem (CID 161114035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).