tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

C105H152Cl2N20O22 — CID 157440842

About tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 157440842) has the molecular formula C105H152Cl2N20O22 and a molecular weight of 2117.39 g/mol. Its IUPAC name is tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

• Compound Name: tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
• PubChem CID: 157440842
• Molecular Formula: C105H152Cl2N20O22
• Molecular Weight: 2117.39 g/mol
• Exact Mass: 2115.08
• IUPAC Name: tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
• SMILES: CC1CN(C(=O)OC(C)(C)C)CCc2nc3cc[nH]n3c(=O)c21.CC1CN(C(=O)OC(C)(C)C)CCc2nc3ccnn3c(Cl)c21.CC1CN(C(=O)OC(C)(C)C)CCc2nc3ccnn3c(N3CCC3)c21.CC1CNCCc2nc3ccnn3c(Cl)c21.CCOC(=O)C1=CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C1C(=O)CCN(C(=O)OC(C)(C)C)CC1C.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O
• InChI: InChI=1S/C19H27N5O2.C16H21ClN4O2.C16H22N4O3.C15H25NO5.C14H23NO5.C14H21NO5.C11H13ClN4/c1-13-12-23(18(25)26-19(2,3)4)11-7-14-16(13)17(22-9-5-10-22)24-15(21-14)6-8-20-24;1-10-9-20(15(22)23-16(2,3)4)8-6-11-13(10)14(17)21-12(19-11)5-7-18-21;1-10-9-19(15(22)23-16(2,3)4)8-6-11-13(10)14(21)20-12(18-11)5-7-17-20;1-6-20-13(18)12-10(2)9-16(8-7-11(12)17)14(19)21-15(3,4)5;2*1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;1-7-6-13-4-2-8-10(7)11(12)16-9(15-8)3-5-14-16/h6,8,13H,5,7,9-12H2,1-4H3;5,7,10H,6,8-9H2,1-4H3;5,7,10,17H,6,8-9H2,1-4H3;10,12H,6-9H2,1-5H3;10H,5-9H2,1-4H3;6H,5,7-9H2,1-4H3;3,5,7,13H,2,4,6H2,1H3
• InChIKey: VMGVTEBBNYDYHI-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 463.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 7
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.39
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?

The IUPAC name of tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 157440842) is tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

What is the SMILES notation for tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?

The canonical SMILES for tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is CC1CN(C(=O)OC(C)(C)C)CCc2nc3cc[nH]n3c(=O)c21.CC1CN(C(=O)OC(C)(C)C)CCc2nc3ccnn3c(Cl)c21.CC1CN(C(=O)OC(C)(C)C)CCc2nc3ccnn3c(N3CCC3)c21.CC1CNCCc2nc3ccnn3c(Cl)c21.CCOC(=O)C1=CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C1C(=O)CCN(C(=O)OC(C)(C)C)CC1C.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O.

What is the InChIKey of tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?

The InChIKey is VMGVTEBBNYDYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C16H21ClN4O2.C16H22N4O3.C15H25NO5.C14H23NO5.C14H21NO5.C11H13ClN4/c1-13-12-23(18(25)26-19(2,3)4)11-7-14-16(13)17(22-9-5-10-22)24-15(21-14)6-8-20-24;1-10-9-20(15(22)23-16(2,3)4)8-6-11-13(10)14(17)21-12(19-11)5-7-18-21;1-10-9-19(15(22)23-16(2,3)4)8-6-11-13(10)14(21)20-12(18-11)5-7-17-20;1-6-20-13(18)12-10(2)9-16(8-7-11(12)17)14(19)21-15(3,4)5;2*1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;1-7-6-13-4-2-8-10(7)11(12)16-9(15-8)3-5-14-16/h6,8,13H,5,7,9-12H2,1-4H3;5,7,10H,6,8-9H2,1-4H3;5,7,10,17H,6,8-9H2,1-4H3;10,12H,6-9H2,1-5H3;10H,5-9H2,1-4H3;6H,5,7-9H2,1-4H3;3,5,7,13H,2,4,6H2,1H3.

What are the key properties of tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?

tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 2117.39 g/mol, XLogP of 15.13, 7 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 157440842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).