N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide

C29H38ClN3O3 — CID 59999042

About N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide

N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide (PubChem CID 59999042) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide
• PubChem CID: 59999042
• Molecular Formula: C29H38ClN3O3
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide
• SMILES: COc1ccc(CN2CCC3(CCN(CC[C@H](NC(=O)C(C)C)c4cccc(Cl)c4)CC3)C2=O)cc1
• InChI: InChI=1S/C29H38ClN3O3/c1-21(2)27(34)31-26(23-5-4-6-24(30)19-23)11-15-32-16-12-29(13-17-32)14-18-33(28(29)35)20-22-7-9-25(36-3)10-8-22/h4-10,19,21,26H,11-18,20H2,1-3H3,(H,31,34)/t26-/m0/s1
• InChIKey: YAIXWDLGYCFZPL-SANMLTNESA-N
• XLogP: 5.07
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide (CID 59999042) is N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide is COc1ccc(CN2CCC3(CCN(CC[C@H](NC(=O)C(C)C)c4cccc(Cl)c4)CC3)C2=O)cc1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide?

The InChIKey is YAIXWDLGYCFZPL-SANMLTNESA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-21(2)27(34)31-26(23-5-4-6-24(30)19-23)11-15-32-16-12-29(13-17-32)14-18-33(28(29)35)20-22-7-9-25(36-3)10-8-22/h4-10,19,21,26H,11-18,20H2,1-3H3,(H,31,34)/t26-/m0/s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide?

N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide has a molecular weight of 512.09 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]-2-methylpropanamide is sourced from PubChem (CID 59999042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).