2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C21H23N3O — CID 142007226

IUPAC2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1
InChIInChI=1S/C21H23N3O/c1-24(2)12-10-14-5-3-6-15(13-14)20-16-9-11-22-21(25)17-7-4-8-18(23-20)19(16)17/h3-8,13,23H,9-12H2,1-2H3,(H,22,25)
InChIKeyNWQNEZVNEOEVKO-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.22
Rot. Bonds4

About 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 142007226) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID142007226
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1
InChIInChI=1S/C21H23N3O/c1-24(2)12-10-14-5-3-6-15(13-14)20-16-9-11-22-21(25)17-7-4-8-18(23-20)19(16)17/h3-8,13,23H,9-12H2,1-2H3,(H,22,25)
InChIKeyNWQNEZVNEOEVKO-UHFFFAOYSA-N
XLogP3.22
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 142007226) is 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is CN(C)CCc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is NWQNEZVNEOEVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-24(2)12-10-14-5-3-6-15(13-14)20-16-9-11-22-21(25)17-7-4-8-18(23-20)19(16)17/h3-8,13,23H,9-12H2,1-2H3,(H,22,25).
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 333.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 142007226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).