tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate

C41H47N7O6 — CID 58532531

About tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate

tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 58532531) has the molecular formula C41H47N7O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 58532531
• Molecular Formula: C41H47N7O6
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.36
• IUPAC Name: tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)C4COCCN4C(=O)OC(C)(C)C)c3)c3ccccc23)cc1
• InChI: InChI=1S/C41H47N7O6/c1-26-12-14-28(15-13-26)48-36(23-34(46-48)40(2,3)4)45-38(50)43-31-16-17-33(30-11-9-8-10-29(30)31)53-24-27-18-19-42-35(22-27)44-37(49)32-25-52-21-20-47(32)39(51)54-41(5,6)7/h8-19,22-23,32H,20-21,24-25H2,1-7H3,(H,42,44,49)(H2,43,45,50)
• InChIKey: XLLXGCSEUXKUAG-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate (CID 58532531) is tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)C4COCCN4C(=O)OC(C)(C)C)c3)c3ccccc23)cc1.

What is the InChIKey of tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is XLLXGCSEUXKUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O6/c1-26-12-14-28(15-13-26)48-36(23-34(46-48)40(2,3)4)45-38(50)43-31-16-17-33(30-11-9-8-10-29(30)31)53-24-27-18-19-42-35(22-27)44-37(49)32-25-52-21-20-47(32)39(51)54-41(5,6)7/h8-19,22-23,32H,20-21,24-25H2,1-7H3,(H,42,44,49)(H2,43,45,50).

What are the key properties of tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate?

tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 733.87 g/mol, XLogP of 7.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 58532531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).