methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 163002775

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

methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 163002775) has the molecular formula C40H48N4O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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: 163002775
• Molecular Formula: C40H48N4O2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.38
• IUPAC Name: methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
• SMILES: CCC12CCCN3CCc4c(n(c5ccccc45)CC1c1ccc4c(c1)C15CCN6CCCC7(CCC1(N4)C(C(=O)OC)C7)C65)C32
• InChI: InChI=1S/C40H48N4O2/c1-3-38-14-7-18-42-20-12-27-26-8-4-5-9-32(26)44(33(27)34(38)42)24-30(38)25-10-11-31-28(22-25)39-17-21-43-19-6-13-37(36(39)43)15-16-40(39,41-31)29(23-37)35(45)46-2/h4-5,8-11,22,29-30,34,36,41H,3,6-7,12-21,23-24H2,1-2H3
• InChIKey: GYSBHMIJASRZSN-UHFFFAOYSA-N
• XLogP: 6.77
• 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	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate (CID 163002775) is methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate is CCC12CCCN3CCc4c(n(c5ccccc45)CC1c1ccc4c(c1)C15CCN6CCCC7(CCC1(N4)C(C(=O)OC)C7)C65)C32.

What is the InChIKey of methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 GYSBHMIJASRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-3-38-14-7-18-42-20-12-27-26-8-4-5-9-32(26)44(33(27)34(38)42)24-30(38)25-10-11-31-28(22-25)39-17-21-43-19-6-13-37(36(39)43)15-16-40(39,41-31)29(23-37)35(45)46-2/h4-5,8-11,22,29-30,34,36,41H,3,6-7,12-21,23-24H2,1-2H3.

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

methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-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 163002775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).