3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one

C23H20N4O2 — CID 135950112

IUPAC3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
SMILESCN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1ccccc1)=N3
InChIInChI=1S/C23H20N4O2/c1-26(2)11-12-27-22(28)16-10-6-9-15-19(16)17(23(27)29)13-18-20(15)25-21(24-18)14-7-4-3-5-8-14/h3-10,13,29H,11-12H2,1-2H3
InChIKeySGLJCQVPNLLJAA-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one

3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one (PubChem CID 135950112) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
PubChem CID135950112
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
SMILESCN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1ccccc1)=N3
InChIInChI=1S/C23H20N4O2/c1-26(2)11-12-27-22(28)16-10-6-9-15-19(16)17(23(27)29)13-18-20(15)25-21(24-18)14-7-4-3-5-8-14/h3-10,13,29H,11-12H2,1-2H3
InChIKeySGLJCQVPNLLJAA-UHFFFAOYSA-N
XLogP2.85
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one (CID 135950112) is 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one is CN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1ccccc1)=N3.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The InChIKey is SGLJCQVPNLLJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-26(2)11-12-27-22(28)16-10-6-9-15-19(16)17(23(27)29)13-18-20(15)25-21(24-18)14-7-4-3-5-8-14/h3-10,13,29H,11-12H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one has a molecular weight of 384.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-phenyl-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one is sourced from PubChem (CID 135950112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).