2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide

C89H94N22O9 — CID 91045015

About 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide

2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide (PubChem CID 91045015) has the molecular formula C89H94N22O9 and a molecular weight of 1615.88 g/mol. Its IUPAC name is 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide.

Molecular Properties

• Compound Name: 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide
• PubChem CID: 91045015
• Molecular Formula: C89H94N22O9
• Molecular Weight: 1615.88 g/mol
• Exact Mass: 1614.76
• IUPAC Name: 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide
• SMILES: C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)[nH]2)c1.CCc1nc2cccc3c2n1CCNC3=O.COc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1.Cn1ccnc1-c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1
• InChI: InChI=1S/C22H24N4O3.C21H17N5O2.C20H27N5O2.C14H13N5O.C12H13N3O/c1-29-16-5-2-4-15(14-16)10-11-23-20(27)9-8-19-25-18-7-3-6-17-21(18)26(19)13-12-24-22(17)28;1-25(28)14-5-2-4-13(12-14)16-8-9-18(23-16)20-24-17-7-3-6-15-19(17)26(20)11-10-22-21(15)27;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;1-18-7-5-15-12(18)13-17-10-4-2-3-9-11(10)19(13)8-6-16-14(9)20;1-2-10-14-9-5-3-4-8-11(9)15(10)7-6-13-12(8)16/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28);2-9,12,23H,1,10-11H2,(H,22,27);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);2-5,7H,6,8H2,1H3,(H,16,20);3-5H,2,6-7H2,1H3,(H,13,16)
• InChIKey: QYSVIQMBYWLZOT-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 364.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1615.88
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide?

The IUPAC name of 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide (CID 91045015) is 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide.

What is the SMILES notation for 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide?

The canonical SMILES for 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide is C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)[nH]2)c1.CCc1nc2cccc3c2n1CCNC3=O.COc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1.Cn1ccnc1-c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1.

What is the InChIKey of 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide?

The InChIKey is QYSVIQMBYWLZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.C21H17N5O2.C20H27N5O2.C14H13N5O.C12H13N3O/c1-29-16-5-2-4-15(14-16)10-11-23-20(27)9-8-19-25-18-7-3-6-17-21(18)26(19)13-12-24-22(17)28;1-25(28)14-5-2-4-13(12-14)16-8-9-18(23-16)20-24-17-7-3-6-15-19(17)26(20)11-10-22-21(15)27;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;1-18-7-5-15-12(18)13-17-10-4-2-3-9-11(10)19(13)8-6-16-14(9)20;1-2-10-14-9-5-3-4-8-11(9)15(10)7-6-13-12(8)16/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28);2-9,12,23H,1,10-11H2,(H,22,27);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);2-5,7H,6,8H2,1H3,(H,16,20);3-5H,2,6-7H2,1H3,(H,13,16).

What are the key properties of 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide?

2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide has a molecular weight of 1615.88 g/mol, XLogP of 9.20, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(3-methoxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylimidazol-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;N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-1H-pyrrol-2-yl]phenyl]methanimine oxide is sourced from PubChem (CID 91045015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).