pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

C25H28N2O3 — CID 101433274

About pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate (PubChem CID 101433274) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate.

Molecular Properties

• Compound Name: pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
• PubChem CID: 101433274
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
• SMILES: C#CCCCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
• InChI: InChI=1S/C25H28N2O3/c1-3-4-7-12-29-25(28)21-15-30-16(2)20-14-27-11-10-18-17-8-5-6-9-22(17)26-24(18)23(27)13-19(20)21/h1,5-6,8-9,15-16,19-20,23,26H,4,7,10-14H2,2H3/t16-,19-,20+,23-/m0/s1
• InChIKey: RTYDRZCPONOTPP-GJPCKUABSA-N
• XLogP: 3.96
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate?

The IUPAC name of pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate (CID 101433274) is pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate.

What is the SMILES notation for pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate?

The canonical SMILES for pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate is C#CCCCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.

What is the InChIKey of pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate?

The InChIKey is RTYDRZCPONOTPP-GJPCKUABSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-4-7-12-29-25(28)21-15-30-16(2)20-14-27-11-10-18-17-8-5-6-9-22(17)26-24(18)23(27)13-19(20)21/h1,5-6,8-9,15-16,19-20,23,26H,4,7,10-14H2,2H3/t16-,19-,20+,23-/m0/s1.

What are the key properties of pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate?

pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-ynyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate is sourced from PubChem (CID 101433274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).