2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one

C31H35BrN2O2 — CID 11455593

IUPAC2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccccc1C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
InChIInChI=1S/C31H35BrN2O2/c1-36-29-10-6-5-9-28(29)27(25-7-3-2-4-8-25)15-19-33-20-16-31(17-21-33)18-22-34(30(31)35)23-24-11-13-26(32)14-12-24/h2-14,27H,15-23H2,1H3
InChIKeyOQMSPKHYHNKAQL-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.49
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11455593) has the molecular formula C31H35BrN2O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID11455593
Molecular FormulaC31H35BrN2O2
Molecular Weight547.54 g/mol
Exact Mass546.19
IUPAC Name2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccccc1C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
InChIInChI=1S/C31H35BrN2O2/c1-36-29-10-6-5-9-28(29)27(25-7-3-2-4-8-25)15-19-33-20-16-31(17-21-33)18-22-34(30(31)35)23-24-11-13-26(32)14-12-24/h2-14,27H,15-23H2,1H3
InChIKeyOQMSPKHYHNKAQL-UHFFFAOYSA-N
XLogP6.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one (CID 11455593) is 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccccc1C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is OQMSPKHYHNKAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O2/c1-36-29-10-6-5-9-28(29)27(25-7-3-2-4-8-25)15-19-33-20-16-31(17-21-33)18-22-34(30(31)35)23-24-11-13-26(32)14-12-24/h2-14,27H,15-23H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 547.54 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-[3-(2-methoxyphenyl)-3-phenylpropyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11455593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).