tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H38N8O3 — CID 156569510

About tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 156569510) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 156569510
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)CC1CNC2OC2c2cc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n21
• InChI: InChI=1S/C28H38N8O3/c1-17(2)12-20-16-30-25-23(38-25)21-13-18-14-31-26(33-24(18)36(20)21)32-22-7-6-19(15-29-22)34-8-10-35(11-9-34)27(37)39-28(3,4)5/h6-7,13-15,17,20,23,25,30H,8-12,16H2,1-5H3,(H,29,31,32,33)
• InChIKey: XDGXNAMDNMYYIF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 112.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 156569510) is tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)CC1CNC2OC2c2cc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nc3n21.

What is the InChIKey of tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is XDGXNAMDNMYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-17(2)12-20-16-30-25-23(38-25)21-13-18-14-31-26(33-24(18)36(20)21)32-22-7-6-19(15-29-22)34-8-10-35(11-9-34)27(37)39-28(3,4)5/h6-7,13-15,17,20,23,25,30H,8-12,16H2,1-5H3,(H,29,31,32,33).

What are the key properties of tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 534.67 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[15-(2-methylpropyl)-11-oxa-1,3,5,13-tetrazatetracyclo[7.6.0.02,7.010,12]pentadeca-2,4,6,8-tetraen-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 156569510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).