2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide

C81H85N17O10 — CID 157220247

About 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide

2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide (PubChem CID 157220247) has the molecular formula C81H85N17O10 and a molecular weight of 1456.68 g/mol. Its IUPAC name is 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide
• PubChem CID: 157220247
• Molecular Formula: C81H85N17O10
• Molecular Weight: 1456.68 g/mol
• Exact Mass: 1455.67
• IUPAC Name: 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1.O=C1NCCn2c(-c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc3cccc1c32
• InChI: InChI=1S/C23H26N4O3.C20H27N5O2.C20H14N4O4.C18H18N4O/c1-23(2,3)30-22(29)26-18(14-15-8-5-4-6-9-15)20-25-17-11-7-10-16-19(17)27(20)13-12-24-21(16)28;26-18(21-9-13-24-11-2-1-3-12-24)8-7-17-23-16-6-4-5-15-19(16)25(17)14-10-22-20(15)27;25-20-14-5-2-6-15-18(14)23(10-9-21-20)19(22-15)17-8-7-16(28-17)12-3-1-4-13(11-12)24(26)27;19-14(11-12-5-2-1-3-6-12)17-21-15-8-4-7-13-16(15)22(17)10-9-20-18(13)23/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);1-8,11H,9-10H2,(H,21,25);1-8,14H,9-11,19H2,(H,20,23)/t18-;;;/m1.../s1
• InChIKey: ASXAFKCRVWXQNB-YTNSDAIYSA-N
• XLogP: 10.54
• TPSA: 340.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.68
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?

The IUPAC name of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide (CID 157220247) is 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide.

What is the SMILES notation for 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?

The canonical SMILES for 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1.O=C1NCCn2c(-c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc3cccc1c32.

What is the InChIKey of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?

The InChIKey is ASXAFKCRVWXQNB-YTNSDAIYSA-N. The full InChI is InChI=1S/C23H26N4O3.C20H27N5O2.C20H14N4O4.C18H18N4O/c1-23(2,3)30-22(29)26-18(14-15-8-5-4-6-9-15)20-25-17-11-7-10-16-19(17)27(20)13-12-24-21(16)28;26-18(21-9-13-24-11-2-1-3-12-24)8-7-17-23-16-6-4-5-15-19(16)25(17)14-10-22-20(15)27;25-20-14-5-2-6-15-18(14)23(10-9-21-20)19(22-15)17-8-7-16(28-17)12-3-1-4-13(11-12)24(26)27;19-14(11-12-5-2-1-3-6-12)17-21-15-8-4-7-13-16(15)22(17)10-9-20-18(13)23/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);1-8,11H,9-10H2,(H,21,25);1-8,14H,9-11,19H2,(H,20,23)/t18-;;;/m1.../s1.

What are the key properties of 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide?

2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide has a molecular weight of 1456.68 g/mol, XLogP of 10.54, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-amino-2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl N-[(1R)-1-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-2-phenylethyl]carbamate;2-[5-(3-nitrophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide is sourced from PubChem (CID 157220247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).