[5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid

C37H41N7O6 — CID 23505774

About [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid

[5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid (PubChem CID 23505774) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
• PubChem CID: 23505774
• Molecular Formula: C37H41N7O6
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.31
• IUPAC Name: [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid
• SMILES: COc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cncn3CCN3CCOCC3)c2)c2ccccc12
• InChI: InChI=1S/C37H41N7O6/c1-37(2,3)24-19-30(34(48-4)31(20-24)42-36(46)47)41-35(45)40-28-9-10-33(27-8-6-5-7-26(27)28)50-25-11-12-39-29(21-25)32-22-38-23-44(32)14-13-43-15-17-49-18-16-43/h5-12,19-23,42H,13-18H2,1-4H3,(H,46,47)(H2,40,41,45)
• InChIKey: VTRPQKLAUCHUQL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 152.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

The IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid (CID 23505774) is [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid.

What is the SMILES notation for [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

The canonical SMILES for [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid is COc1c(NC(=O)O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cncn3CCN3CCOCC3)c2)c2ccccc12.

What is the InChIKey of [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

The InChIKey is VTRPQKLAUCHUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O6/c1-37(2,3)24-19-30(34(48-4)31(20-24)42-36(46)47)41-35(45)40-28-9-10-33(27-8-6-5-7-26(27)28)50-25-11-12-39-29(21-25)32-22-38-23-44(32)14-13-43-15-17-49-18-16-43/h5-12,19-23,42H,13-18H2,1-4H3,(H,46,47)(H2,40,41,45).

What are the key properties of [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid?

[5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid has a molecular weight of 679.78 g/mol, XLogP of 7.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-2-methoxy-3-[[4-[[2-[3-(2-morpholin-4-ylethyl)imidazol-4-yl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]phenyl]carbamic acid is sourced from PubChem (CID 23505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).