methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate

C41H50N4O2 — CID 10258478

About methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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)-6-[(15R,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-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (PubChem CID 10258478) has the molecular formula C41H50N4O2 and a molecular weight of 630.88 g/mol. Its IUPAC name is methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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)-6-[(15R,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-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• PubChem CID: 10258478
• Molecular Formula: C41H50N4O2
• Molecular Weight: 630.88 g/mol
• Exact Mass: 630.39
• IUPAC Name: methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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(c4ccc5c(c4)[C@@]46CCN7CCC[C@]8(CC[C@]4([C@H](C(=O)OC)C8)N5C)[C@H]76)C1)[C@H]32
• InChI: InChI=1S/C41H50N4O2/c1-4-38-14-7-19-43-21-13-28-27-9-5-6-10-31(27)45(34(28)35(38)43)33(25-38)26-11-12-32-29(23-26)40-18-22-44-20-8-15-39(37(40)44)16-17-41(40,42(32)2)30(24-39)36(46)47-3/h5-6,9-12,23,30,33,35,37H,4,7-8,13-22,24-25H2,1-3H3/t30-,33?,35-,37-,38+,39+,40+,41+/m0/s1
• InChIKey: VBJBARRYPHVIMK-ZNFCCRKESA-N
• XLogP: 6.99
• TPSA: 40.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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)-6-[(15R,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-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (CID 10258478) is methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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)-6-[(15R,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-methyl-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)-6-[(15R,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-methyl-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(c4ccc5c(c4)[C@@]46CCN7CCC[C@]8(CC[C@]4([C@H](C(=O)OC)C8)N5C)[C@H]76)C1)[C@H]32.

What is the InChIKey of methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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 VBJBARRYPHVIMK-ZNFCCRKESA-N. The full InChI is InChI=1S/C41H50N4O2/c1-4-38-14-7-19-43-21-13-28-27-9-5-6-10-31(27)45(34(28)35(38)43)33(25-38)26-11-12-32-29(23-26)40-18-22-44-20-8-15-39(37(40)44)16-17-41(40,42(32)2)30(24-39)36(46)47-3/h5-6,9-12,23,30,33,35,37H,4,7-8,13-22,24-25H2,1-3H3/t30-,33?,35-,37-,38+,39+,40+,41+/m0/s1.

What are the key properties of methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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)-6-[(15R,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-methyl-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 630.88 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,16R,18R,21S)-6-[(15R,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-methyl-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 10258478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).