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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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

C100H102N20O12 — CID 160832466

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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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 160832466) has the molecular formula C100H102N20O12 and a molecular weight of 1776.04 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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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: 160832466
• Molecular Formula: C100H102N20O12
• Molecular Weight: 1776.04 g/mol
• Exact Mass: 1774.80
• 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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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: C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1
• InChI: InChI=1S/C23H26N4O3.C21H16N4O3.C20H27N5O2.C18H18N4O.C18H15N3O3/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;1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26;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;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;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);1-8,14H,9-11,19H2,(H,20,23);2-8H,9-10H2,1H3,(H,19,22)/t18-;;;;/m1..../s1
• InChIKey: SGYYLGDGJVUJJP-HHVPYRKWSA-N
• XLogP: 12.71
• TPSA: 396.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.04
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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 160832466) 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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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 C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.NC(Cc1ccccc1)c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1.

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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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 SGYYLGDGJVUJJP-HHVPYRKWSA-N. The full InChI is InChI=1S/C23H26N4O3.C21H16N4O3.C20H27N5O2.C18H18N4O.C18H15N3O3/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;1-24(27)14-5-2-4-13(12-14)17-8-9-18(28-17)20-23-16-7-3-6-15-19(16)25(20)11-10-22-21(15)26;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;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;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22/h4-11,18H,12-14H2,1-3H3,(H,24,28)(H,26,29);2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);1-8,14H,9-11,19H2,(H,20,23);2-8H,9-10H2,1H3,(H,19,22)/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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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 1776.04 g/mol, XLogP of 12.71, 18 rotatable bonds, 8 hydrogen bond donors, and 24 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;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;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 160832466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).