[1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C21H25BrN4O5 — CID 146484577

About [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 146484577) has the molecular formula C21H25BrN4O5 and a molecular weight of 493.36 g/mol. Its IUPAC name is [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146484577
• Molecular Formula: C21H25BrN4O5
• Molecular Weight: 493.36 g/mol
• Exact Mass: 492.10
• IUPAC Name: [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)C(NC(=O)O)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(Br)cc3)[nH]1)OCCO2
• InChI: InChI=1S/C21H25BrN4O5/c1-12(2)17(25-20(28)29)19(27)26-11-21(30-7-8-31-21)9-16(26)18-23-10-15(24-18)13-3-5-14(22)6-4-13/h3-6,10,12,16-17,25H,7-9,11H2,1-2H3,(H,23,24)(H,28,29)/t16-,17?/m0/s1
• InChIKey: FDMUUDIFUGLQPP-BHWOMJMDSA-N
• XLogP: 3.15
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.36
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 146484577) is [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(Br)cc3)[nH]1)OCCO2.

What is the InChIKey of [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FDMUUDIFUGLQPP-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H25BrN4O5/c1-12(2)17(25-20(28)29)19(27)26-11-21(30-7-8-31-21)9-16(26)18-23-10-15(24-18)13-3-5-14(22)6-4-13/h3-6,10,12,16-17,25H,7-9,11H2,1-2H3,(H,23,24)(H,28,29)/t16-,17?/m0/s1.

What are the key properties of [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 493.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8S)-8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146484577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).