[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone

C25H33N3O2 — CID 139368797

IUPAC[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
SMILESCN(Cc1ccccc1)[C@@H]1CCN([C@@]2(C(=O)c3ccccn3)CCOC(C)(C)C2)C1
InChIInChI=1S/C25H33N3O2/c1-24(2)19-25(13-16-30-24,23(29)22-11-7-8-14-26-22)28-15-12-21(18-28)27(3)17-20-9-5-4-6-10-20/h4-11,14,21H,12-13,15-19H2,1-3H3/t21-,25+/m1/s1
InChIKeyJKVBZWJRQXCCRD-BWKNWUBXSA-N
MW407.56 g/mol
LogP3.80
Rot. Bonds6

About [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone

[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone (PubChem CID 139368797) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
PubChem CID139368797
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
SMILESCN(Cc1ccccc1)[C@@H]1CCN([C@@]2(C(=O)c3ccccn3)CCOC(C)(C)C2)C1
InChIInChI=1S/C25H33N3O2/c1-24(2)19-25(13-16-30-24,23(29)22-11-7-8-14-26-22)28-15-12-21(18-28)27(3)17-20-9-5-4-6-10-20/h4-11,14,21H,12-13,15-19H2,1-3H3/t21-,25+/m1/s1
InChIKeyJKVBZWJRQXCCRD-BWKNWUBXSA-N
XLogP3.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(4R)-2,2-dimethyl-4-[(3S)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
CID 139368794
[(4S)-2,2-dimethyl-4-[(3R)-3-[methyl(2-propan-2-yloxyethyl)amino]pyrrolidin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
CID 139368778
[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 164638881
[4-[4-[(3E,5Z)-4-fluoro-3-(methylideneamino)hepta-3,5-dienyl]piperazin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone
CID 145402944
[(4R)-2,2-dimethyl-4-[[4-(3-methylbutyl)piperazin-1-yl]methyl]oxan-4-yl]-pyridin-2-ylmethanone
CID 163762168
[(4S)-2,2-dimethyl-4-[4-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanone
CID 138560415
[2,2-dimethyl-4-(1-methylpiperidin-4-yl)oxan-4-yl]-pyridin-2-ylmethanone;1-propan-2-yloxypropane
CID 145402939
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
N-benzyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 23563457
N-benzyl-N-[2-[4-[4-(dimethylamino)phenyl]-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 23796110
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone (CID 139368797) is [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone is CN(Cc1ccccc1)[C@@H]1CCN([C@@]2(C(=O)c3ccccn3)CCOC(C)(C)C2)C1.
What is the InChIKey of [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is JKVBZWJRQXCCRD-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-24(2)19-25(13-16-30-24,23(29)22-11-7-8-14-26-22)28-15-12-21(18-28)27(3)17-20-9-5-4-6-10-20/h4-11,14,21H,12-13,15-19H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone?
[(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 407.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3R)-3-[benzyl(methyl)amino]pyrrolidin-1-yl]-2,2-dimethyloxan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 139368797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).