1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

C36H37N7O4 — CID 10054786

About 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (PubChem CID 10054786) has the molecular formula C36H37N7O4 and a molecular weight of 631.74 g/mol. Its IUPAC name is 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• PubChem CID: 10054786
• Molecular Formula: C36H37N7O4
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.29
• IUPAC Name: 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CNC(=O)C3(C)CC4(C)CC(C)(C3)C(=O)NC4=O)cc2)cc1Nc1nccc(-c2ccncc2)n1
• InChI: InChI=1S/C36H37N7O4/c1-22-5-10-26(17-28(22)42-33-38-16-13-27(41-33)24-11-14-37-15-12-24)40-29(44)25-8-6-23(7-9-25)18-39-30(45)34(2)19-35(3)21-36(4,20-34)32(47)43-31(35)46/h5-17H,18-21H2,1-4H3,(H,39,45)(H,40,44)(H,38,41,42)(H,43,46,47)
• InChIKey: KUPBINNHIRRHID-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 155.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The IUPAC name of 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (CID 10054786) is 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

What is the SMILES notation for 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The canonical SMILES for 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is Cc1ccc(NC(=O)c2ccc(CNC(=O)C3(C)CC4(C)CC(C)(C3)C(=O)NC4=O)cc2)cc1Nc1nccc(-c2ccncc2)n1.

What is the InChIKey of 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The InChIKey is KUPBINNHIRRHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O4/c1-22-5-10-26(17-28(22)42-33-38-16-13-27(41-33)24-11-14-37-15-12-24)40-29(44)25-8-6-23(7-9-25)18-39-30(45)34(2)19-35(3)21-36(4,20-34)32(47)43-31(35)46/h5-17H,18-21H2,1-4H3,(H,39,45)(H,40,44)(H,38,41,42)(H,43,46,47).

What are the key properties of 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide has a molecular weight of 631.74 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5,7-trimethyl-N-[[4-[[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is sourced from PubChem (CID 10054786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).