3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate

C₄₆H₅₃Br₂ClN₆O₈ — CID 160861051

About 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate (PubChem CID 160861051) has the molecular formula C₄₆H₅₃Br₂ClN₆O₈ and a molecular weight of 1013.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate
• PubChem CID: 160861051
• Molecular Formula: C₄₆H₅₃Br₂ClN₆O₈
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1010.20
• IUPAC Name: 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate
• SMILES: COC(=O)Cl.COC(=O)N1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1cccc(OC)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCNCC3)c1
• InChI: InChI=1S/C23H26BrN3O4.C21H24BrN3O2.C2H3ClO2/c1-30-20-5-3-4-17(14-20)15-27-21(28)26(19-8-6-18(24)7-9-19)16-23(27)10-12-25(13-11-23)22(29)31-2;1-27-19-4-2-3-16(13-19)14-25-20(26)24(18-7-5-17(22)6-8-18)15-21(25)9-11-23-12-10-21;1-5-2(3)4/h3-9,14H,10-13,15-16H2,1-2H3;2-8,13,23H,9-12,14-15H2,1H3;1H3
• InChIKey: SKMIEGYNVWLOJX-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate?

The IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate (CID 160861051) is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate.

What is the SMILES notation for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate?

The canonical SMILES for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate is COC(=O)Cl.COC(=O)N1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1cccc(OC)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCNCC3)c1.

What is the InChIKey of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate?

The InChIKey is SKMIEGYNVWLOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4.C21H24BrN3O2.C2H3ClO2/c1-30-20-5-3-4-17(14-20)15-27-21(28)26(19-8-6-18(24)7-9-19)16-23(27)10-12-25(13-11-23)22(29)31-2;1-27-19-4-2-3-16(13-19)14-25-20(26)24(18-7-5-17(22)6-8-18)15-21(25)9-11-23-12-10-21;1-5-2(3)4/h3-9,14H,10-13,15-16H2,1-2H3;2-8,13,23H,9-12,14-15H2,1H3;1H3.

What are the key properties of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate?

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate has a molecular weight of 1013.22 g/mol, XLogP of 9.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate is sourced from PubChem (CID 160861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160861051 — identifiers, structure, computed properties (public domain)

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