N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide

C22H32N2O3 — CID 110152946

IUPACN-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cccc(OCCN3CCCC3)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C22H32N2O3/c1-16(25)23-20-15-22(27-21-9-5-8-19(20)21)17-6-4-7-18(14-17)26-13-12-24-10-2-3-11-24/h4,6-7,14,19-22H,2-3,5,8-13,15H2,1H3,(H,23,25)/t19-,20+,21+,22+/m0/s1
InChIKeyJSFQENXWUNHBTM-DXBBTUNJSA-N
MW372.51 g/mol
LogP3.30
Rot. Bonds6

About N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide

N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110152946) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110152946
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC NameN-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cccc(OCCN3CCCC3)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C22H32N2O3/c1-16(25)23-20-15-22(27-21-9-5-8-19(20)21)17-6-4-7-18(14-17)26-13-12-24-10-2-3-11-24/h4,6-7,14,19-22H,2-3,5,8-13,15H2,1H3,(H,23,25)/t19-,20+,21+,22+/m0/s1
InChIKeyJSFQENXWUNHBTM-DXBBTUNJSA-N
XLogP3.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide with MolForge

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Related Compounds

N-[(2R,4R,4aS,8aR)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110134049
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-amino-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119865297
(1S,5R)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97220943
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
2-methyl-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 62438277
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
N-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 170714078
methyl 2-[(2R,6S)-6-(3-octoxyphenyl)oxan-2-yl]acetate
CID 101054794
2-[[3-(2-piperidin-1-ylethoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22685902
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (CID 110152946) is N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2cccc(OCCN3CCCC3)c2)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is JSFQENXWUNHBTM-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16(25)23-20-15-22(27-21-9-5-8-19(20)21)17-6-4-7-18(14-17)26-13-12-24-10-2-3-11-24/h4,6-7,14,19-22H,2-3,5,8-13,15H2,1H3,(H,23,25)/t19-,20+,21+,22+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7aR)-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110152946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).