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

C25H26N6O2 — CID 92581872

IUPAC2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C25H26N6O2/c1-18(12-13-19-8-4-2-5-9-19)28-22(32)17-30-24-21(23-26-14-15-29(23)25(30)33)16-27-31(24)20-10-6-3-7-11-20/h2-11,16,18H,12-15,17H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyOYJYVOWFVAXYQM-SFHVURJKSA-N
MW442.52 g/mol
LogP3.01
Rot. Bonds7

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

2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 92581872) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID92581872
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C25H26N6O2/c1-18(12-13-19-8-4-2-5-9-19)28-22(32)17-30-24-21(23-26-14-15-29(23)25(30)33)16-27-31(24)20-10-6-3-7-11-20/h2-11,16,18H,12-15,17H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyOYJYVOWFVAXYQM-SFHVURJKSA-N
XLogP3.01
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

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
2-[5-(2-chlorophenyl)-8-oxo-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl]-N-propan-2-ylacetamide
CID 92580126
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
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2708425
2-(4-aminopyrazol-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 61113208
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074941
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 92505482
2-(2-oxopyrrolidin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 47111292
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2578344
2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 16672399
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 8529187

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 92581872) is 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21.
What is the InChIKey of 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is OYJYVOWFVAXYQM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-18(12-13-19-8-4-2-5-9-19)28-22(32)17-30-24-21(23-26-14-15-29(23)25(30)33)16-27-31(24)20-10-6-3-7-11-20/h2-11,16,18H,12-15,17H2,1H3,(H,28,32)/t18-/m0/s1.
What are the key properties of 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 92581872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).