N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide

C35H42BrN3O2 — CID 11467678

IUPACN-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)NC(CCN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)c2ccccc2)c(C)c1
InChIInChI=1S/C35H42BrN3O2/c1-25-21-26(2)31(27(3)22-25)23-33(40)37-32(29-7-5-4-6-8-29)13-17-38-18-14-35(15-19-38)16-20-39(34(35)41)24-28-9-11-30(36)12-10-28/h4-12,21-22,32H,13-20,23-24H2,1-3H3,(H,37,40)
InChIKeyJRVFWKOEERTPJB-UHFFFAOYSA-N
MW616.64 g/mol
LogP6.68
Rot. Bonds9

About N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide

N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 11467678) has the molecular formula C35H42BrN3O2 and a molecular weight of 616.64 g/mol. Its IUPAC name is N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID11467678
Molecular FormulaC35H42BrN3O2
Molecular Weight616.64 g/mol
Exact Mass615.25
IUPAC NameN-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)NC(CCN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)c2ccccc2)c(C)c1
InChIInChI=1S/C35H42BrN3O2/c1-25-21-26(2)31(27(3)22-25)23-33(40)37-32(29-7-5-4-6-8-29)13-17-38-18-14-35(15-19-38)16-20-39(34(35)41)24-28-9-11-30(36)12-10-28/h4-12,21-22,32H,13-20,23-24H2,1-3H3,(H,37,40)
InChIKeyJRVFWKOEERTPJB-UHFFFAOYSA-N
XLogP6.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide (CID 11467678) is N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(CC(=O)NC(CCN2CCC3(CC2)CCN(Cc2ccc(Br)cc2)C3=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is JRVFWKOEERTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrN3O2/c1-25-21-26(2)31(27(3)22-25)23-33(40)37-32(29-7-5-4-6-8-29)13-17-38-18-14-35(15-19-38)16-20-39(34(35)41)24-28-9-11-30(36)12-10-28/h4-12,21-22,32H,13-20,23-24H2,1-3H3,(H,37,40).
What are the key properties of N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide?
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 616.64 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 11467678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).