methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate

C27H35N3O5S — CID 59999024

About methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate

methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate (PubChem CID 59999024) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate
• PubChem CID: 59999024
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate
• SMILES: COC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1ccccc1
• InChI: InChI=1S/C27H35N3O5S/c1-35-26(32)28-24(22-6-4-3-5-7-22)12-16-29-17-13-27(14-18-29)15-19-30(25(27)31)20-21-8-10-23(11-9-21)36(2,33)34/h3-11,24H,12-20H2,1-2H3,(H,28,32)
• InChIKey: FHFGNVBFKRTASH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate?

The IUPAC name of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate (CID 59999024) is methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate.

What is the SMILES notation for methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate?

The canonical SMILES for methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate is COC(=O)NC(CCN1CCC2(CC1)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2=O)c1ccccc1.

What is the InChIKey of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate?

The InChIKey is FHFGNVBFKRTASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-35-26(32)28-24(22-6-4-3-5-7-22)12-16-29-17-13-27(14-18-29)15-19-30(25(27)31)20-21-8-10-23(11-9-21)36(2,33)34/h3-11,24H,12-20H2,1-2H3,(H,28,32).

What are the key properties of methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate?

methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 59999024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).