tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate

C40H61N5O6 — CID 143792952

About tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate

tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate (PubChem CID 143792952) has the molecular formula C40H61N5O6 and a molecular weight of 707.96 g/mol. Its IUPAC name is tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate
• PubChem CID: 143792952
• Molecular Formula: C40H61N5O6
• Molecular Weight: 707.96 g/mol
• Exact Mass: 707.46
• IUPAC Name: tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)C(CC(C)C)C1CC(C(=O)N2CCOCC2Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C40H61N5O6/c1-27(2)20-32(34(46)33-23-42-37(39(3,4)5)43-35(33)41-16-13-18-49-9)29-22-30(25-44(24-29)38(48)51-40(6,7)8)36(47)45-17-19-50-26-31(45)21-28-14-11-10-12-15-28/h10-12,14-15,23,27,29-32H,13,16-22,24-26H2,1-9H3,(H,41,42,43)
• InChIKey: YYDLJXSGMYRRAC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.96
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate (CID 143792952) is tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)C(CC(C)C)C1CC(C(=O)N2CCOCC2Cc2ccccc2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate?

The InChIKey is YYDLJXSGMYRRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N5O6/c1-27(2)20-32(34(46)33-23-42-37(39(3,4)5)43-35(33)41-16-13-18-49-9)29-22-30(25-44(24-29)38(48)51-40(6,7)8)36(47)45-17-19-50-26-31(45)21-28-14-11-10-12-15-28/h10-12,14-15,23,27,29-32H,13,16-22,24-26H2,1-9H3,(H,41,42,43).

What are the key properties of tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate?

tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate has a molecular weight of 707.96 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-benzylmorpholine-4-carbonyl)-5-[1-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143792952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).