(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

C25H37N3O3 — CID 126417555

IUPAC(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C25H37N3O3/c1-31-15-14-27(18-21-10-7-13-26-12-6-5-11-23(21)26)25(30)22-16-24(29)28(19-22)17-20-8-3-2-4-9-20/h2-4,8-9,21-23H,5-7,10-19H2,1H3/t21-,22+,23+/m0/s1
InChIKeyIBJUFGNQYYAZML-YTFSRNRJSA-N
MW427.59 g/mol
LogP2.77
Rot. Bonds8

About (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126417555) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126417555
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C25H37N3O3/c1-31-15-14-27(18-21-10-7-13-26-12-6-5-11-23(21)26)25(30)22-16-24(29)28(19-22)17-20-8-3-2-4-9-20/h2-4,8-9,21-23H,5-7,10-19H2,1H3/t21-,22+,23+/m0/s1
InChIKeyIBJUFGNQYYAZML-YTFSRNRJSA-N
XLogP2.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 126417723
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(1H-indazol-3-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 126418377
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 125122854
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 163083460
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 124879287
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 126417552
(3R)-1-benzyl-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 93017351
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
CID 126418775
(3S)-1-(2-methoxyethyl)-N-[(1-methylpiperidin-4-yl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 25456727
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(2,5-dioxo-1-phenylimidazolidin-4-yl)-N-(2-methoxyethyl)acetamide
CID 122169973
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[2-(2-methoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 124879694
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 129490756

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (CID 126417555) is (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IBJUFGNQYYAZML-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-31-15-14-27(18-21-10-7-13-26-12-6-5-11-23(21)26)25(30)22-16-24(29)28(19-22)17-20-8-3-2-4-9-20/h2-4,8-9,21-23H,5-7,10-19H2,1H3/t21-,22+,23+/m0/s1.
What are the key properties of (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-benzyl-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126417555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).