2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H24N4O2 — CID 142047119

IUPAC2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOCCNCC1=CC=C(c2nc3cccc4c3n2CCNC4=O)CC=C1
InChIInChI=1S/C21H24N4O2/c1-27-13-11-22-14-15-4-2-5-16(9-8-15)20-24-18-7-3-6-17-19(18)25(20)12-10-23-21(17)26/h2-4,6-9,22H,5,10-14H2,1H3,(H,23,26)
InChIKeyNLTGAHKVLPGPGF-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.29
Rot. Bonds6

About 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 142047119) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID142047119
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOCCNCC1=CC=C(c2nc3cccc4c3n2CCNC4=O)CC=C1
InChIInChI=1S/C21H24N4O2/c1-27-13-11-22-14-15-4-2-5-16(9-8-15)20-24-18-7-3-6-17-19(18)25(20)12-10-23-21(17)26/h2-4,6-9,22H,5,10-14H2,1H3,(H,23,26)
InChIKeyNLTGAHKVLPGPGF-UHFFFAOYSA-N
XLogP2.29
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-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-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 142047119) is 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-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-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-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-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is COCCNCC1=CC=C(c2nc3cccc4c3n2CCNC4=O)CC=C1.
What is the InChIKey of 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is NLTGAHKVLPGPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-27-13-11-22-14-15-4-2-5-16(9-8-15)20-24-18-7-3-6-17-19(18)25(20)12-10-23-21(17)26/h2-4,6-9,22H,5,10-14H2,1H3,(H,23,26).
What are the key properties of 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 364.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 142047119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).