tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate

C36H42N6O9S — CID 163637661

About tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate (PubChem CID 163637661) has the molecular formula C36H42N6O9S and a molecular weight of 734.83 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate
• PubChem CID: 163637661
• Molecular Formula: C36H42N6O9S
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.27
• IUPAC Name: tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1
• InChI: InChI=1S/C36H42N6O9S/c1-36(2,3)51-35(44)41-14-12-40(13-15-41)26-4-6-29(33(19-26)50-27-18-25-8-11-37-34(25)39-22-27)32(43)23-52(47,48)28-5-7-30(31(20-28)42(45)46)38-21-24-9-16-49-17-10-24/h4-8,11,18-20,22,24,38H,9-10,12-17,21,23H2,1-3H3,(H,37,39)
• InChIKey: BCSJDIWLHABEQF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 186.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate (CID 163637661) is tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)CS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate?

The InChIKey is BCSJDIWLHABEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O9S/c1-36(2,3)51-35(44)41-14-12-40(13-15-41)26-4-6-29(33(19-26)50-27-18-25-8-11-37-34(25)39-22-27)32(43)23-52(47,48)28-5-7-30(31(20-28)42(45)46)38-21-24-9-16-49-17-10-24/h4-8,11,18-20,22,24,38H,9-10,12-17,21,23H2,1-3H3,(H,37,39).

What are the key properties of tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate has a molecular weight of 734.83 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 163637661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).