23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one

C27H30N6O4 — CID 170002094

About 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one

23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one (PubChem CID 170002094) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one.

Molecular Properties

• Compound Name: 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
• PubChem CID: 170002094
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
• SMILES: O=C1NCCCCOCc2cc(cc(N3CCCCC3)c2)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-]
• InChI: InChI=1S/C27H30N6O4/c34-26-20-6-7-23(25(16-20)33(35)36)24-8-10-29-27(31-24)30-21-14-19(18-37-13-5-2-9-28-26)15-22(17-21)32-11-3-1-4-12-32/h6-8,10,14-17H,1-5,9,11-13,18H2,(H,28,34)(H,29,30,31)
• InChIKey: XBWFJCXYUMSWQU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 122.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

The IUPAC name of 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one (CID 170002094) is 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one.

What is the SMILES notation for 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

The canonical SMILES for 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one is O=C1NCCCCOCc2cc(cc(N3CCCCC3)c2)Nc2nccc(n2)-c2ccc1cc2[N+](=O)[O-].

What is the InChIKey of 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

The InChIKey is XBWFJCXYUMSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c34-26-20-6-7-23(25(16-20)33(35)36)24-8-10-29-27(31-24)30-21-14-19(18-37-13-5-2-9-28-26)15-22(17-21)32-11-3-1-4-12-32/h6-8,10,14-17H,1-5,9,11-13,18H2,(H,28,34)(H,29,30,31).

What are the key properties of 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?

23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one has a molecular weight of 502.58 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 23-nitro-10-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one is sourced from PubChem (CID 170002094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).