N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide

C23H28N6O3 — CID 95184702

IUPACN-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
SMILESCCCCOc1ccc(-c2cc3c4nn(CC(=O)N[C@@H](C)CC)c(=O)n4ccn3n2)cc1
InChIInChI=1S/C23H28N6O3/c1-4-6-13-32-18-9-7-17(8-10-18)19-14-20-22-26-29(15-21(30)24-16(3)5-2)23(31)27(22)11-12-28(20)25-19/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,24,30)/t16-/m0/s1
InChIKeyPOZCLJJZLNVYAH-INIZCTEOSA-N
MW436.52 g/mol
LogP2.90
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide

N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide (PubChem CID 95184702) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
PubChem CID95184702
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
SMILESCCCCOc1ccc(-c2cc3c4nn(CC(=O)N[C@@H](C)CC)c(=O)n4ccn3n2)cc1
InChIInChI=1S/C23H28N6O3/c1-4-6-13-32-18-9-7-17(8-10-18)19-14-20-22-26-29(15-21(30)24-16(3)5-2)23(31)27(22)11-12-28(20)25-19/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,24,30)/t16-/m0/s1
InChIKeyPOZCLJJZLNVYAH-INIZCTEOSA-N
XLogP2.90
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide with MolForge

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Related Compounds

2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 53334425
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
CID 53334409
11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
CID 53332055
11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
CID 53332047
2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methylphenyl)acetamide
CID 56685481
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-methoxyphenyl)acetamide
CID 56684962
N-(3,5-dimethylphenyl)-2-[5-oxo-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685382
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide
CID 56685150
N-(3-ethylphenyl)-2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetamide
CID 56685204
N-(4-acetylphenyl)-2-[5-oxo-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685396
N-(4-ethylphenyl)-2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetamide
CID 56685205
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide (CID 95184702) is N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide is CCCCOc1ccc(-c2cc3c4nn(CC(=O)N[C@@H](C)CC)c(=O)n4ccn3n2)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide?
The InChIKey is POZCLJJZLNVYAH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-4-6-13-32-18-9-7-17(8-10-18)19-14-20-22-26-29(15-21(30)24-16(3)5-2)23(31)27(22)11-12-28(20)25-19/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,24,30)/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide has a molecular weight of 436.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide is sourced from PubChem (CID 95184702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).