2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate

C82H93N27O11 — CID 158201575

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate (PubChem CID 158201575) has the molecular formula C82H93N27O11 and a molecular weight of 1632.82 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
• PubChem CID: 158201575
• Molecular Formula: C82H93N27O11
• Molecular Weight: 1632.82 g/mol
• Exact Mass: 1631.75
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
• SMILES: CC(C(=O)NC1CCNCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C(=O)O)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
• InChI: InChI=1S/C29H33N9O4.C24H25N9O2.C19H15N7O3.C10H20N2O2/c1-28(2,3)42-27(40)36-14-12-19(13-15-36)32-25(39)29(4,18-9-6-5-7-10-18)38-24-20(17-31-38)23-33-22(21-11-8-16-41-21)35-37(23)26(30)34-24;1-24(15-6-3-2-4-7-15,22(34)28-16-9-11-26-12-10-16)33-21-17(14-27-33)20-29-19(18-8-5-13-35-18)31-32(20)23(25)30-21;1-19(17(27)28,11-6-3-2-4-7-11)26-16-12(10-21-26)15-22-14(13-8-5-9-29-13)24-25(15)18(20)23-16;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h5-11,16-17,19H,12-15H2,1-4H3,(H2,30,34)(H,32,39);2-8,13-14,16,26H,9-12H2,1H3,(H2,25,30)(H,28,34);2-10H,1H3,(H2,20,23)(H,27,28);8H,4-7,11H2,1-3H3
• InChIKey: GAZPJWBOQDOOOY-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 492.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1632.82
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate (CID 158201575) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate.

What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate is CC(C(=O)NC1CCNCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C(=O)O)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1.

What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

The InChIKey is GAZPJWBOQDOOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O4.C24H25N9O2.C19H15N7O3.C10H20N2O2/c1-28(2,3)42-27(40)36-14-12-19(13-15-36)32-25(39)29(4,18-9-6-5-7-10-18)38-24-20(17-31-38)23-33-22(21-11-8-16-41-21)35-37(23)26(30)34-24;1-24(15-6-3-2-4-7-15,22(34)28-16-9-11-26-12-10-16)33-21-17(14-27-33)20-29-19(18-8-5-13-35-18)31-32(20)23(25)30-21;1-19(17(27)28,11-6-3-2-4-7-11)26-16-12(10-21-26)15-22-14(13-8-5-9-29-13)24-25(15)18(20)23-16;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h5-11,16-17,19H,12-15H2,1-4H3,(H2,30,34)(H,32,39);2-8,13-14,16,26H,9-12H2,1H3,(H2,25,30)(H,28,34);2-10H,1H3,(H2,20,23)(H,27,28);8H,4-7,11H2,1-3H3.

What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate has a molecular weight of 1632.82 g/mol, XLogP of 9.05, 14 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-piperidin-4-ylpropanamide;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoic acid;tert-butyl 4-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 158201575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).