tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate

C30H41N7O4 — CID 51347235

About tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate (PubChem CID 51347235) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate
• PubChem CID: 51347235
• Molecular Formula: C30H41N7O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate
• SMILES: CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc(C(=O)NC4CN(C(=O)OC(C)(C)C)C4)c3)ncc21
• InChI: InChI=1S/C30H41N7O4/c1-29(2,3)41-28(40)36-16-21(17-36)32-25(38)19-10-9-11-20(14-19)33-27-31-15-23-24(34-27)37(22-12-7-8-13-22)18-30(4,5)26(39)35(23)6/h9-11,14-15,21-22H,7-8,12-13,16-18H2,1-6H3,(H,32,38)(H,31,33,34)
• InChIKey: TVOCNVFZKONUGK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate (CID 51347235) is tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc(C(=O)NC4CN(C(=O)OC(C)(C)C)C4)c3)ncc21.

What is the InChIKey of tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate?

The InChIKey is TVOCNVFZKONUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O4/c1-29(2,3)41-28(40)36-16-21(17-36)32-25(38)19-10-9-11-20(14-19)33-27-31-15-23-24(34-27)37(22-12-7-8-13-22)18-30(4,5)26(39)35(23)6/h9-11,14-15,21-22H,7-8,12-13,16-18H2,1-6H3,(H,32,38)(H,31,33,34).

What are the key properties of tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 51347235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).