(1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide

C45H65N5O4 — CID 163498116

About (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide

(1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide (PubChem CID 163498116) has the molecular formula C45H65N5O4 and a molecular weight of 740.05 g/mol. Its IUPAC name is (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide
• PubChem CID: 163498116
• Molecular Formula: C45H65N5O4
• Molecular Weight: 740.05 g/mol
• Exact Mass: 739.50
• IUPAC Name: (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide
• SMILES: CC1(C)CCC2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=CC[C@H]4C3(C)CCC3C(C)(C)c5nc6c(nc5C[C@@]34C)C=CC(C)([N+](=O)[O-])C=C6)[C@@H]2C1
• InChI: InChI=1S/C45H65N5O4/c1-39(2)18-20-45(38(51)46-22-9-23-49-24-26-54-27-25-49)21-19-43(7)30(31(45)28-39)10-11-36-42(6)29-34-37(40(3,4)35(42)14-17-44(36,43)8)48-33-13-16-41(5,50(52)53)15-12-32(33)47-34/h10,12-13,15-16,31,35-36H,9,11,14,17-29H2,1-8H3,(H,46,51)/t31-,35?,36+,41?,42-,43+,44?,45?/m0/s1
• InChIKey: CSKZJODDIMTMRV-OJNMKDHVSA-N
• XLogP: 8.21
• TPSA: 110.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.05
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide?

The IUPAC name of (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide (CID 163498116) is (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide.

What is the SMILES notation for (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide?

The canonical SMILES for (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide is CC1(C)CCC2(C(=O)NCCCN3CCOCC3)CC[C@]3(C)C(=CC[C@H]4C3(C)CCC3C(C)(C)c5nc6c(nc5C[C@@]34C)C=CC(C)([N+](=O)[O-])C=C6)[C@@H]2C1.

What is the InChIKey of (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide?

The InChIKey is CSKZJODDIMTMRV-OJNMKDHVSA-N. The full InChI is InChI=1S/C45H65N5O4/c1-39(2)18-20-45(38(51)46-22-9-23-49-24-26-54-27-25-49)21-19-43(7)30(31(45)28-39)10-11-36-42(6)29-34-37(40(3,4)35(42)14-17-44(36,43)8)48-33-13-16-41(5,50(52)53)15-12-32(33)47-34/h10,12-13,15-16,31,35-36H,9,11,14,17-29H2,1-8H3,(H,46,51)/t31-,35?,36+,41?,42-,43+,44?,45?/m0/s1.

What are the key properties of (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide?

(1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide has a molecular weight of 740.05 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,14S)-1,8,8,14,15,19,19,25-octamethyl-N-(3-morpholin-4-ylpropyl)-25-nitro-21,29-diazaheptacyclo[16.13.0.02,15.05,14.06,11.020,30.022,28]hentriaconta-4,20(30),21,23,26,28-hexaene-11-carboxamide is sourced from PubChem (CID 163498116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).