(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one

C26H31N3O2 — CID 139370870

IUPAC(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one
SMILESCC(C)C(=O)N1C2(CC[C@@]13CN(Cc1ccccc1)C3=O)CN(Cc1ccccc1)C2
InChIInChI=1S/C26H31N3O2/c1-20(2)23(30)29-25(17-27(18-25)15-21-9-5-3-6-10-21)13-14-26(29)19-28(24(26)31)16-22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3/t26-/m0/s1
InChIKeyYGERTZCIHRQBNU-SANMLTNESA-N
MW417.55 g/mol
LogP3.30
Rot. Bonds5

About (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one

(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one (PubChem CID 139370870) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one.

Molecular Properties

Compound Name(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one
PubChem CID139370870
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one
SMILESCC(C)C(=O)N1C2(CC[C@@]13CN(Cc1ccccc1)C3=O)CN(Cc1ccccc1)C2
InChIInChI=1S/C26H31N3O2/c1-20(2)23(30)29-25(17-27(18-25)15-21-9-5-3-6-10-21)13-14-26(29)19-28(24(26)31)16-22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3/t26-/m0/s1
InChIKeyYGERTZCIHRQBNU-SANMLTNESA-N
XLogP3.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one
CID 139374401
7-benzyl-4-methyl-4,7-diazaspiro[2.5]octane;7-benzyl-4-methyl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 157188853
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
15-benzyl-7-methyl-7,15-diazadispiro[5.1.58.36]hexadecane
CID 12860336
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
2-benzyl-5-[1,3-dihydroxy-1-(4-methoxyanilino)butan-2-yl]-2,5-diazaspiro[3.4]octan-3-one
CID 135247900
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
CID 102361732
1-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397

Frequently Asked Questions

What is the IUPAC name of (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one?
The IUPAC name of (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one (CID 139370870) is (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one.
What is the SMILES notation for (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one?
The canonical SMILES for (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one is CC(C)C(=O)N1C2(CC[C@@]13CN(Cc1ccccc1)C3=O)CN(Cc1ccccc1)C2.
What is the InChIKey of (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one?
The InChIKey is YGERTZCIHRQBNU-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N3O2/c1-20(2)23(30)29-25(17-27(18-25)15-21-9-5-3-6-10-21)13-14-26(29)19-28(24(26)31)16-22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3/t26-/m0/s1.
What are the key properties of (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one?
(6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one has a molecular weight of 417.55 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,8-dibenzyl-5-(2-methylpropanoyl)-2,5,8-triazadispiro[3.1.36.24]undecan-7-one is sourced from PubChem (CID 139370870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).