N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide

C32H33N3O2 — CID 102126918

IUPACN-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)CCc3ccc(-c4ccccc4)n3-c3ccccc32)cc1
InChIInChI=1S/C32H33N3O2/c1-22-14-16-24(17-15-22)30(31(37)33-32(2,3)4)35-28-13-9-8-12-27(28)34-25(19-21-29(35)36)18-20-26(34)23-10-6-5-7-11-23/h5-18,20,30H,19,21H2,1-4H3,(H,33,37)
InChIKeyUTLHGTRKHAPEEW-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.39
Rot. Bonds4

About N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide

N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide (PubChem CID 102126918) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
PubChem CID102126918
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC NameN-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)CCc3ccc(-c4ccccc4)n3-c3ccccc32)cc1
InChIInChI=1S/C32H33N3O2/c1-22-14-16-24(17-15-22)30(31(37)33-32(2,3)4)35-28-13-9-8-12-27(28)34-25(19-21-29(35)36)18-20-26(34)23-10-6-5-7-11-23/h5-18,20,30H,19,21H2,1-4H3,(H,33,37)
InChIKeyUTLHGTRKHAPEEW-UHFFFAOYSA-N
XLogP6.39
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide (CID 102126918) is N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide is Cc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)CCc3ccc(-c4ccccc4)n3-c3ccccc32)cc1.
What is the InChIKey of N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
The InChIKey is UTLHGTRKHAPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-22-14-16-24(17-15-22)30(31(37)33-32(2,3)4)35-28-13-9-8-12-27(28)34-25(19-21-29(35)36)18-20-26(34)23-10-6-5-7-11-23/h5-18,20,30H,19,21H2,1-4H3,(H,33,37).
What are the key properties of N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide?
N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide has a molecular weight of 491.64 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methylphenyl)-2-(9-oxo-3-phenyl-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide is sourced from PubChem (CID 102126918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).