2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C70H71N13O8 — CID 159993412

About 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 159993412) has the molecular formula C70H71N13O8 and a molecular weight of 1222.42 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 159993412
• Molecular Formula: C70H71N13O8
• Molecular Weight: 1222.42 g/mol
• Exact Mass: 1221.55
• IUPAC Name: 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C21H24N4O2.C19H17N3O2.C18H17N3O2.C12H13N3O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-24-14-8-5-13(6-9-14)7-10-17-21-16-4-2-3-15-18(16)22(17)12-11-20-19(15)23;22-18-14-7-4-8-15-17(14)21(10-9-19-18)16(20-15)12-23-11-13-5-2-1-3-6-13;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);2-10H,11-12H2,1H3,(H,20,23);1-8H,9-12H2,(H,19,22);2-4H,5-7H2,1H3,(H,13,16)/b;10-7+
• InChIKey: OHFUYADHGBFTKL-AUIFUJCBSA-N
• XLogP: 9.16
• TPSA: 227.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.42
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 159993412) is 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32.

What is the InChIKey of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is OHFUYADHGBFTKL-AUIFUJCBSA-N. The full InChI is InChI=1S/C21H24N4O2.C19H17N3O2.C18H17N3O2.C12H13N3O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-24-14-8-5-13(6-9-14)7-10-17-21-16-4-2-3-15-18(16)22(17)12-11-20-19(15)23;22-18-14-7-4-8-15-17(14)21(10-9-19-18)16(20-15)12-23-11-13-5-2-1-3-6-13;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);2-10H,11-12H2,1H3,(H,20,23);1-8H,9-12H2,(H,19,22);2-4H,5-7H2,1H3,(H,13,16)/b;10-7+;;.

What are the key properties of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1222.42 g/mol, XLogP of 9.16, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159993412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).