9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C20H28N4O2 — CID 95193044

IUPAC9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C([C@H]1CCCN1Cc1ccccc1)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C20H28N4O2/c25-18(17-7-4-12-24(17)15-16-5-2-1-3-6-16)23-13-8-20(9-14-23)19(26)21-10-11-22-20/h1-3,5-6,17,22H,4,7-15H2,(H,21,26)/t17-/m1/s1
InChIKeyHBYXWNALNKCSFD-QGZVFWFLSA-N
MW356.47 g/mol
LogP0.73
Rot. Bonds3

About 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 95193044) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID95193044
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C([C@H]1CCCN1Cc1ccccc1)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C20H28N4O2/c25-18(17-7-4-12-24(17)15-16-5-2-1-3-6-16)23-13-8-20(9-14-23)19(26)21-10-11-22-20/h1-3,5-6,17,22H,4,7-15H2,(H,21,26)/t17-/m1/s1
InChIKeyHBYXWNALNKCSFD-QGZVFWFLSA-N
XLogP0.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
1-[1-(1-benzylpyrrolidine-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 136579526
(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
CID 10225228
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
CID 56873934
N-[1-(1-benzylpyrrolidine-2-carbonyl)piperidin-4-yl]acetamide
CID 49399454
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904
N-benzyl-2-[4-(1-benzylpyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 55986557
2-amino-1'-(1-benzylpiperidine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155508228
[1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61175122
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 95193044) is 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one is O=C([C@H]1CCCN1Cc1ccccc1)N1CCC2(CC1)NCCNC2=O.
What is the InChIKey of 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is HBYXWNALNKCSFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-18(17-7-4-12-24(17)15-16-5-2-1-3-6-16)23-13-8-20(9-14-23)19(26)21-10-11-22-20/h1-3,5-6,17,22H,4,7-15H2,(H,21,26)/t17-/m1/s1.
What are the key properties of 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 356.47 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-1-benzylpyrrolidine-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 95193044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).