(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione

C24H27N3O2 — CID 139193112

IUPAC(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
SMILESO=C1[C@H]2[C@@H](N3CCCC3)C[C@H](C(=O)N2Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O2/c28-23-21-15-20(25-13-7-8-14-25)22(27(23)17-19-11-5-2-6-12-19)24(29)26(21)16-18-9-3-1-4-10-18/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21+,22+/m0/s1
InChIKeyOCFGWDAKSPKEOQ-BHDDXSALSA-N
MW389.50 g/mol
LogP2.66
Rot. Bonds5

About (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione

(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione (PubChem CID 139193112) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione.

Molecular Properties

Compound Name(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
PubChem CID139193112
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione
SMILESO=C1[C@H]2[C@@H](N3CCCC3)C[C@H](C(=O)N2Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O2/c28-23-21-15-20(25-13-7-8-14-25)22(27(23)17-19-11-5-2-6-12-19)24(29)26(21)16-18-9-3-1-4-10-18/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21+,22+/m0/s1
InChIKeyOCFGWDAKSPKEOQ-BHDDXSALSA-N
XLogP2.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-4a,5,6,7,8,8a-hexahydro-4H-quinoline-2,3-dione
CID 162196794
2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one
CID 59730616
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897
(8R,8aR)-4-benzyl-8-pyrrolidin-1-yl-1,4a,5,7,8,8a-hexahydropyrano[3,4-b]pyrazine-2,3-dione
CID 138713324
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 46237312
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3R)-2-benzyl-3-(furan-2-yl)-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-1-one
CID 167572151
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione?
The IUPAC name of (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione (CID 139193112) is (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione.
What is the SMILES notation for (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione?
The canonical SMILES for (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione is O=C1[C@H]2[C@@H](N3CCCC3)C[C@H](C(=O)N2Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione?
The InChIKey is OCFGWDAKSPKEOQ-BHDDXSALSA-N. The full InChI is InChI=1S/C24H27N3O2/c28-23-21-15-20(25-13-7-8-14-25)22(27(23)17-19-11-5-2-6-12-19)24(29)26(21)16-18-9-3-1-4-10-18/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21+,22+/m0/s1.
What are the key properties of (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione?
(1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione has a molecular weight of 389.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-2,5-dibenzyl-7-pyrrolidin-1-yl-2,5-diazabicyclo[2.2.2]octane-3,6-dione is sourced from PubChem (CID 139193112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).