tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H29N7O3 — CID 45269056

About tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 45269056) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 45269056
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(Cc5cccc6nonc56)c4c3)cn2)CC1
• InChI: InChI=1S/C27H29N7O3/c1-27(2,3)36-26(35)32-10-7-21(8-11-32)34-17-20(15-29-34)19-13-24-22(28-14-19)9-12-33(24)16-18-5-4-6-23-25(18)31-37-30-23/h4-6,9,12-15,17,21H,7-8,10-11,16H2,1-3H3
• InChIKey: SKESEUVJTIJZFJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 104.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 45269056) is tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(Cc5cccc6nonc56)c4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is SKESEUVJTIJZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-27(2,3)36-26(35)32-10-7-21(8-11-32)34-17-20(15-29-34)19-13-24-22(28-14-19)9-12-33(24)16-18-5-4-6-23-25(18)31-37-30-23/h4-6,9,12-15,17,21H,7-8,10-11,16H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45269056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).