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

C33H38BrN3O4 — CID 11467702

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

N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide (PubChem CID 11467702) has the molecular formula C33H38BrN3O4 and a molecular weight of 620.59 g/mol. Its IUPAC name is N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide
• PubChem CID: 11467702
• Molecular Formula: C33H38BrN3O4
• Molecular Weight: 620.59 g/mol
• Exact Mass: 619.20
• IUPAC Name: N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC(CCN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C33H38BrN3O4/c1-40-29-13-10-26(22-30(29)41-2)31(38)35-28(25-6-4-3-5-7-25)14-18-36-19-15-33(16-20-36)17-21-37(32(33)39)23-24-8-11-27(34)12-9-24/h3-13,22,28H,14-21,23H2,1-2H3,(H,35,38)
• InChIKey: SXVKVCKDRNTGDA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide (CID 11467702) is N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(CCN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)c2ccccc2)cc1OC.

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

The InChIKey is SXVKVCKDRNTGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN3O4/c1-40-29-13-10-26(22-30(29)41-2)31(38)35-28(25-6-4-3-5-7-25)14-18-36-19-15-33(16-20-36)17-21-37(32(33)39)23-24-8-11-27(34)12-9-24/h3-13,22,28H,14-21,23H2,1-2H3,(H,35,38).

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

N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide has a molecular weight of 620.59 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 11467702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).