2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C77H75N13O3 — CID 91343758

About 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91343758) has the molecular formula C77H75N13O3 and a molecular weight of 1230.53 g/mol. Its IUPAC name is 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 91343758
• Molecular Formula: C77H75N13O3
• Molecular Weight: 1230.53 g/mol
• Exact Mass: 1229.61
• IUPAC Name: 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CN(CCc1ccccn1)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(CCNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)cc1.O=C1NCCn2c(-c3ccc(CNC4Cc5ccccc5C4)cc3)nc3cccc1c32
• InChI: InChI=1S/C26H24N4O.C26H26N4O.C25H25N5O/c31-26-22-6-3-7-23-24(22)30(13-12-27-26)25(29-23)18-10-8-17(9-11-18)16-28-21-14-19-4-1-2-5-20(19)15-21;1-18-5-7-19(8-6-18)13-14-27-17-20-9-11-21(12-10-20)25-29-23-4-2-3-22-24(23)30(25)16-15-28-26(22)31;1-29(15-12-20-5-2-3-13-26-20)17-18-8-10-19(11-9-18)24-28-22-7-4-6-21-23(22)30(24)16-14-27-25(21)31/h1-11,21,28H,12-16H2,(H,27,31);2-12,27H,13-17H2,1H3,(H,28,31);2-11,13H,12,14-17H2,1H3,(H,27,31)
• InChIKey: MAWGHVQXDMLEHA-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 180.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.53
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91343758) is 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-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-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(CCc1ccccn1)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(CCNCc2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)cc1.O=C1NCCn2c(-c3ccc(CNC4Cc5ccccc5C4)cc3)nc3cccc1c32.

What is the InChIKey of 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is MAWGHVQXDMLEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O.C26H26N4O.C25H25N5O/c31-26-22-6-3-7-23-24(22)30(13-12-27-26)25(29-23)18-10-8-17(9-11-18)16-28-21-14-19-4-1-2-5-20(19)15-21;1-18-5-7-19(8-6-18)13-14-27-17-20-9-11-21(12-10-20)25-29-23-4-2-3-22-24(23)30(25)16-15-28-26(22)31;1-29(15-12-20-5-2-3-13-26-20)17-18-8-10-19(11-9-18)24-28-22-7-4-6-21-23(22)30(24)16-14-27-25(21)31/h1-11,21,28H,12-16H2,(H,27,31);2-12,27H,13-17H2,1H3,(H,28,31);2-11,13H,12,14-17H2,1H3,(H,27,31).

What are the key properties of 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1230.53 g/mol, XLogP of 11.31, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91343758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).