tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate

C31H38N6O4S — CID 166459604

About tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate (PubChem CID 166459604) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 166459604
• Molecular Formula: C31H38N6O4S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.27
• IUPAC Name: tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate
• SMILES: COCOc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(c1ncc(C2CCN(C(=O)OC(C)(C)C)CC2)s1)C3C
• InChI: InChI=1S/C31H38N6O4S/c1-19-27-22-16-24(21-8-6-7-9-25(21)40-18-39-5)34-35-28(22)33-23(27)12-15-37(19)29-32-17-26(42-29)20-10-13-36(14-11-20)30(38)41-31(2,3)4/h6-9,16-17,19-20H,10-15,18H2,1-5H3,(H,33,35)
• InChIKey: WXPDJHGJYOWLLZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate (CID 166459604) is tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate is COCOc1ccccc1-c1cc2c3c([nH]c2nn1)CCN(c1ncc(C2CCN(C(=O)OC(C)(C)C)CC2)s1)C3C.

What is the InChIKey of tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate?

The InChIKey is WXPDJHGJYOWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-19-27-22-16-24(21-8-6-7-9-25(21)40-18-39-5)34-35-28(22)33-23(27)12-15-37(19)29-32-17-26(42-29)20-10-13-36(14-11-20)30(38)41-31(2,3)4/h6-9,16-17,19-20H,10-15,18H2,1-5H3,(H,33,35).

What are the key properties of tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 590.75 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[12-[2-(methoxymethoxy)phenyl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,3-thiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166459604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).