methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate

C40H48N4O2 — CID 127032847

About methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate

methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (PubChem CID 127032847) has the molecular formula C40H48N4O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• PubChem CID: 127032847
• Molecular Formula: C40H48N4O2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.38
• IUPAC Name: methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• SMILES: CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](c4ccc5c(c4)N[C@@]46CC[C@]7(CCCN8CC[C@]54[C@@H]87)C[C@H]6C(=O)OC)C1)[C@H]32
• InChI: InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-28-30(22-25)41-40-16-15-38(23-29(40)35(45)46-2)14-7-19-43-21-17-39(28,40)36(38)43/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32-,34-,36-,37+,38+,39+,40+/m0/s1
• InChIKey: MDZYXNZXKWVOCG-DHNVORSVSA-N
• XLogP: 6.97
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

The IUPAC name of methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (CID 127032847) is methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate.

What is the SMILES notation for methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

The canonical SMILES for methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate is CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](c4ccc5c(c4)N[C@@]46CC[C@]7(CCCN8CC[C@]54[C@@H]87)C[C@H]6C(=O)OC)C1)[C@H]32.

What is the InChIKey of methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

The InChIKey is MDZYXNZXKWVOCG-DHNVORSVSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-28-30(22-25)41-40-16-15-38(23-29(40)35(45)46-2)14-7-19-43-21-17-39(28,40)36(38)43/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32-,34-,36-,37+,38+,39+,40+/m0/s1.

What are the key properties of methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate?

methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate has a molecular weight of 616.85 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate is sourced from PubChem (CID 127032847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).