tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

C25H28Cl2N8O4 — CID 164839663

About tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (PubChem CID 164839663) has the molecular formula C25H28Cl2N8O4 and a molecular weight of 575.46 g/mol. Its IUPAC name is tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
• PubChem CID: 164839663
• Molecular Formula: C25H28Cl2N8O4
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.16
• IUPAC Name: tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
• SMILES: [C-]#[N+]c1cnn(C(C)(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C25H28Cl2N8O4/c1-24(2,3)35-21(14(28-7)10-29-35)34-20-15-17(16(26)18(27)30-20)38-12-13-11-32(23(37)39-25(4,5)6)8-9-33(13)19(15)31-22(34)36/h10,13H,8-9,11-12H2,1-6H3/t13-/m1/s1
• InChIKey: NPTROVYGIBILPK-CYBMUJFWSA-N
• XLogP: 4.41
• TPSA: 111.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (CID 164839663) is tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is [C-]#[N+]c1cnn(C(C)(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The InChIKey is NPTROVYGIBILPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H28Cl2N8O4/c1-24(2,3)35-21(14(28-7)10-29-35)34-20-15-17(16(26)18(27)30-20)38-12-13-11-32(23(37)39-25(4,5)6)8-9-33(13)19(15)31-22(34)36/h10,13H,8-9,11-12H2,1-6H3/t13-/m1/s1.

What are the key properties of tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate has a molecular weight of 575.46 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-15-(1-tert-butyl-4-isocyanopyrazol-5-yl)-11,12-dichloro-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is sourced from PubChem (CID 164839663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).