N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide

C20H24N6O3 — CID 46952566

IUPACN-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C20H24N6O3/c1-2-29-12-6-9-21-17(27)14-25-19-16(18-22-10-11-24(18)20(25)28)13-23-26(19)15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,21,27)
InChIKeyQRBLVTHZMJRDOP-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.42
Rot. Bonds8

About N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide

N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide (PubChem CID 46952566) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
PubChem CID46952566
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
SMILESCCOCCCNC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C20H24N6O3/c1-2-29-12-6-9-21-17(27)14-25-19-16(18-22-10-11-24(18)20(25)28)13-23-26(19)15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,21,27)
InChIKeyQRBLVTHZMJRDOP-UHFFFAOYSA-N
XLogP1.42
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
The IUPAC name of N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide (CID 46952566) is N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide is CCOCCCNC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21.
What is the InChIKey of N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
The InChIKey is QRBLVTHZMJRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-2-29-12-6-9-21-17(27)14-25-19-16(18-22-10-11-24(18)20(25)28)13-23-26(19)15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,21,27).
What are the key properties of N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide?
N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide is sourced from PubChem (CID 46952566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).