methane;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;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

C80H92N18O9 — CID 161132136

About methane;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;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

methane;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;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 161132136) has the molecular formula C80H92N18O9 and a molecular weight of 1449.73 g/mol. Its IUPAC name is methane;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;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: methane;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;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: 161132136
• Molecular Formula: C80H92N18O9
• Molecular Weight: 1449.73 g/mol
• Exact Mass: 1448.73
• IUPAC Name: methane;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;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.C.C.C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.COc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1.Cn1ccnc1-c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1
• InChI: InChI=1S/C22H24N4O3.C21H16N4O3.C20H27N5O2.C14H13N5O.3CH4/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;1-24(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;1-18-7-5-15-12(18)13-17-10-4-2-3-9-11(10)19(13)8-6-16-14(9)20;;;/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28);2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);2-5,7H,6,8H2,1H3,(H,16,20);3*1H4
• InChIKey: UMIHARIETHNKRE-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 315.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1449.73
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 methane;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;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 methane;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;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 161132136) is methane;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;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 methane;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;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 methane;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;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.C.C.C=[N+]([O-])c1cccc(-c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)c1.COc1cccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)c1.Cn1ccnc1-c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCN1CCCCC1.

What is the InChIKey of methane;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;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 UMIHARIETHNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.C21H16N4O3.C20H27N5O2.C14H13N5O.3CH4/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;1-24(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;1-18-7-5-15-12(18)13-17-10-4-2-3-9-11(10)19(13)8-6-16-14(9)20;;;/h2-7,14H,8-13H2,1H3,(H,23,27)(H,24,28);2-9,12H,1,10-11H2,(H,22,26);4-6H,1-3,7-14H2,(H,21,26)(H,22,27);2-5,7H,6,8H2,1H3,(H,16,20);3*1H4.

What are the key properties of methane;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;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?

methane;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;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 1449.73 g/mol, XLogP of 10.03, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methane;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;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 161132136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).