N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C24H35N3O4 — CID 172669358

IUPACN-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)Cc3cccc(OCCN)c3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C24H35N3O4/c1-16(28)26-22-11-19-13-27(14-20(19)12-23(22)31-15-17-5-6-17)24(29)10-18-3-2-4-21(9-18)30-8-7-25/h2-4,9,17,19-20,22-23H,5-8,10-15,25H2,1H3,(H,26,28)/t19-,20+,22-,23-/m1/s1
InChIKeyLEMUNANFKFTEPD-IRMYBRCSSA-N
MW429.56 g/mol
LogP1.73
Rot. Bonds9

About N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172669358) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172669358
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)Cc3cccc(OCCN)c3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C24H35N3O4/c1-16(28)26-22-11-19-13-27(14-20(19)12-23(22)31-15-17-5-6-17)24(29)10-18-3-2-4-21(9-18)30-8-7-25/h2-4,9,17,19-20,22-23H,5-8,10-15,25H2,1H3,(H,26,28)/t19-,20+,22-,23-/m1/s1
InChIKeyLEMUNANFKFTEPD-IRMYBRCSSA-N
XLogP1.73
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride
CID 155938808
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126427678
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663095
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
2-[3-(2-aminoethoxy)phenyl]-N-[(3R)-1-methyl-6-oxopiperidin-3-yl]acetamide
CID 126442191
N-[(3aS,5R,6R,7aR)-2-[2-(2-chloro-5-methylphenoxy)ethyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172664130
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
CID 172661696
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172669358) is N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)Cc3cccc(OCCN)c3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is LEMUNANFKFTEPD-IRMYBRCSSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-16(28)26-22-11-19-13-27(14-20(19)12-23(22)31-15-17-5-6-17)24(29)10-18-3-2-4-21(9-18)30-8-7-25/h2-4,9,17,19-20,22-23H,5-8,10-15,25H2,1H3,(H,26,28)/t19-,20+,22-,23-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 429.56 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172669358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).