N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide

C20H24N6O2 — CID 92558560

IUPACN-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide
SMILESCc1ccc(-n2ncc3c2N(CC(=O)NC(C)(C)C)C(=O)N2CCN=C32)cc1
InChIInChI=1S/C20H24N6O2/c1-13-5-7-14(8-6-13)26-18-15(11-22-26)17-21-9-10-24(17)19(28)25(18)12-16(27)23-20(2,3)4/h5-8,11H,9-10,12H2,1-4H3,(H,23,27)
InChIKeyWLTPPAAYJKZATL-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.10
Rot. Bonds3

About N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide

N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide (PubChem CID 92558560) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide
PubChem CID92558560
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC NameN-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide
SMILESCc1ccc(-n2ncc3c2N(CC(=O)NC(C)(C)C)C(=O)N2CCN=C32)cc1
InChIInChI=1S/C20H24N6O2/c1-13-5-7-14(8-6-13)26-18-15(11-22-26)17-21-9-10-24(17)19(28)25(18)12-16(27)23-20(2,3)4/h5-8,11H,9-10,12H2,1-4H3,(H,23,27)
InChIKeyWLTPPAAYJKZATL-UHFFFAOYSA-N
XLogP2.10
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-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-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide (CID 92558560) is N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-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-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-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-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide is Cc1ccc(-n2ncc3c2N(CC(=O)NC(C)(C)C)C(=O)N2CCN=C32)cc1.
What is the InChIKey of N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide?
The InChIKey is WLTPPAAYJKZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13-5-7-14(8-6-13)26-18-15(11-22-26)17-21-9-10-24(17)19(28)25(18)12-16(27)23-20(2,3)4/h5-8,11H,9-10,12H2,1-4H3,(H,23,27).
What are the key properties of N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl]acetamide?
N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-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 380.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[10-(4-methylphenyl)-7-oxo-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 92558560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).