tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

C29H42N6O6 — CID 171513822

About tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (PubChem CID 171513822) has the molecular formula C29H42N6O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
• PubChem CID: 171513822
• Molecular Formula: C29H42N6O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.32
• IUPAC Name: tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
• SMILES: CCC1CN(C(=O)OC(C)(C)C)CCN1c1c2n(c3nc(C4=CCOCC4)nn3c1=O)C(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C29H42N6O6/c1-8-19-17-32(27(38)41-29(5,6)7)13-14-33(19)22-20-9-10-21(25(37)40-28(2,3)4)34(20)26-30-23(31-35(26)24(22)36)18-11-15-39-16-12-18/h11,19,21H,8-10,12-17H2,1-7H3
• InChIKey: WPNOPSHCVZBHIW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 120.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

The IUPAC name of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (CID 171513822) is tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.

What is the SMILES notation for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

The canonical SMILES for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CCN1c1c2n(c3nc(C4=CCOCC4)nn3c1=O)C(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

The InChIKey is WPNOPSHCVZBHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O6/c1-8-19-17-32(27(38)41-29(5,6)7)13-14-33(19)22-20-9-10-21(25(37)40-28(2,3)4)34(20)26-30-23(31-35(26)24(22)36)18-11-15-39-16-12-18/h11,19,21H,8-10,12-17H2,1-7H3.

What are the key properties of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is sourced from PubChem (CID 171513822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).