2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C19H28N2O4 — CID 137343109

IUPAC2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C[C@@H]3COCC[C@]3(CO)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-24-17-4-2-15(3-5-17)6-8-20-18(23)11-21-10-16-12-25-9-7-19(16,13-21)14-22/h2-5,16,22H,6-14H2,1H3,(H,20,23)/t16-,19-/m1/s1
InChIKeyBICPTCIDIONVDP-VQIMIIECSA-N
MW348.44 g/mol
LogP0.68
Rot. Bonds7

About 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 137343109) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID137343109
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C[C@@H]3COCC[C@]3(CO)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-24-17-4-2-15(3-5-17)6-8-20-18(23)11-21-10-16-12-25-9-7-19(16,13-21)14-22/h2-5,16,22H,6-14H2,1H3,(H,20,23)/t16-,19-/m1/s1
InChIKeyBICPTCIDIONVDP-VQIMIIECSA-N
XLogP0.68
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811809
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
[(3aR,7aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343266
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 60503369
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808830
N-[2-(4-methoxyphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95313734
(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811679
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 42541171
2-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110688801
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
[(3aR,7aR)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137343387
2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 56781739

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 137343109) is 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2C[C@@H]3COCC[C@]3(CO)C2)cc1.
What is the InChIKey of 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is BICPTCIDIONVDP-VQIMIIECSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-24-17-4-2-15(3-5-17)6-8-20-18(23)11-21-10-16-12-25-9-7-19(16,13-21)14-22/h2-5,16,22H,6-14H2,1H3,(H,20,23)/t16-,19-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 348.44 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 137343109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).