4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide

C70H96N18O11 — CID 158889166

About 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide

4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide (PubChem CID 158889166) has the molecular formula C70H96N18O11 and a molecular weight of 1365.65 g/mol. Its IUPAC name is 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide
• PubChem CID: 158889166
• Molecular Formula: C70H96N18O11
• Molecular Weight: 1365.65 g/mol
• Exact Mass: 1364.75
• IUPAC Name: 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O.CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)O.Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O.O=C(C[C@H]1CCCN1)Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O
• InChI: InChI=1S/C25H34N6O4.C20H26N6O2.C14H17N5O.C11H19NO4/c1-24(2,3)35-23(34)30-11-7-8-17(30)13-19(32)28-22-26-14-16-12-18-21(33)27-15-25(9-5-4-6-10-25)31(18)20(16)29-22;27-16(10-14-5-4-8-21-14)24-19-22-11-13-9-15-18(28)23-12-20(6-2-1-3-7-20)26(15)17(13)25-19;15-13-16-7-9-6-10-12(20)17-8-14(4-2-1-3-5-14)19(10)11(9)18-13;1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h12,14,17H,4-11,13,15H2,1-3H3,(H,27,33)(H,26,28,29,32);9,11,14,21H,1-8,10,12H2,(H,23,28)(H,22,24,25,27);6-7H,1-5,8H2,(H,17,20)(H2,15,16,18);8H,4-7H2,1-3H3,(H,13,14)/t17-;14-;;8-/m11.1/s1
• InChIKey: JDZVVXQNSDKRIF-VWQLXUJDSA-N
• XLogP: 8.75
• TPSA: 372.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1365.65
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide?

The IUPAC name of 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide (CID 158889166) is 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide.

What is the SMILES notation for 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide?

The canonical SMILES for 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide is CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O.CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)O.Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O.O=C(C[C@H]1CCCN1)Nc1ncc2cc3n(c2n1)C1(CCCCC1)CNC3=O.

What is the InChIKey of 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide?

The InChIKey is JDZVVXQNSDKRIF-VWQLXUJDSA-N. The full InChI is InChI=1S/C25H34N6O4.C20H26N6O2.C14H17N5O.C11H19NO4/c1-24(2,3)35-23(34)30-11-7-8-17(30)13-19(32)28-22-26-14-16-12-18-21(33)27-15-25(9-5-4-6-10-25)31(18)20(16)29-22;27-16(10-14-5-4-8-21-14)24-19-22-11-13-9-15-18(28)23-12-20(6-2-1-3-7-20)26(15)17(13)25-19;15-13-16-7-9-6-10-12(20)17-8-14(4-2-1-3-5-14)19(10)11(9)18-13;1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h12,14,17H,4-11,13,15H2,1-3H3,(H,27,33)(H,26,28,29,32);9,11,14,21H,1-8,10,12H2,(H,23,28)(H,22,24,25,27);6-7H,1-5,8H2,(H,17,20)(H2,15,16,18);8H,4-7H2,1-3H3,(H,13,14)/t17-;14-;;8-/m11.1/s1.

What are the key properties of 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide?

4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide has a molecular weight of 1365.65 g/mol, XLogP of 8.75, 8 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one;tert-butyl (2R)-2-[2-oxo-2-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]ethyl]pyrrolidine-1-carboxylate;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid;N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)-2-[(2R)-pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 158889166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).