methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C16H23IN4O5 — CID 90385608

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

methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90385608) has the molecular formula C16H23IN4O5 and a molecular weight of 478.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90385608
• Molecular Formula: C16H23IN4O5
• Molecular Weight: 478.29 g/mol
• Exact Mass: 478.07
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(I)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C16H23IN4O5/c1-9(2)12(20-15(23)24-3)14(22)21-8-16(25-4-5-26-16)6-10(21)13-18-7-11(17)19-13/h7,9-10,12H,4-6,8H2,1-3H3,(H,18,19)(H,20,23)/t10-,12-/m0/s1
• InChIKey: JQJUFMOOYTVLNM-JQWIXIFHSA-N
• XLogP: 1.41
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.29
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90385608) is methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(I)[nH]1)OCCO2)C(C)C.

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

The InChIKey is JQJUFMOOYTVLNM-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H23IN4O5/c1-9(2)12(20-15(23)24-3)14(22)21-8-16(25-4-5-26-16)6-10(21)13-18-7-11(17)19-13/h7,9-10,12H,4-6,8H2,1-3H3,(H,18,19)(H,20,23)/t10-,12-/m0/s1.

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

methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 478.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-(5-iodo-1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90385608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).