N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid

C20H30N2O5 — CID 172911696

IUPACN-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
SMILESCOc1cccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OC)C[C@H]3C2)c1.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-13(22)20-18-8-15-11-21(12-16(15)9-19(18)24-3)10-14-5-4-6-17(7-14)23-2;2-1-3/h4-7,15-16,18-19H,8-12H2,1-3H3,(H,20,22);1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1
InChIKeyHPVFVUFJLKXWDU-LJBKODRFSA-N
MW378.47 g/mol
LogP1.76
Rot. Bonds5

About N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid

N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid (PubChem CID 172911696) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
PubChem CID172911696
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC NameN-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
SMILESCOc1cccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OC)C[C@H]3C2)c1.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-13(22)20-18-8-15-11-21(12-16(15)9-19(18)24-3)10-14-5-4-6-17(7-14)23-2;2-1-3/h4-7,15-16,18-19H,8-12H2,1-3H3,(H,20,22);1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1
InChIKeyHPVFVUFJLKXWDU-LJBKODRFSA-N
XLogP1.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(2-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172660723
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661879
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(E)-3-phenylprop-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673134
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
1-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156032
(3aR,6aS)-2-[(3-methoxyphenyl)methyl]-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;formic acid
CID 155876958
2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
CID 172672856
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
(3aS,5S,6S,7aR)-2-[(3-methoxyphenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155925
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid (CID 172911696) is N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid is COc1cccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](OC)C[C@H]3C2)c1.O=CO.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?
The InChIKey is HPVFVUFJLKXWDU-LJBKODRFSA-N. The full InChI is InChI=1S/C19H28N2O3.CH2O2/c1-13(22)20-18-8-15-11-21(12-16(15)9-19(18)24-3)10-14-5-4-6-17(7-14)23-2;2-1-3/h4-7,15-16,18-19H,8-12H2,1-3H3,(H,20,22);1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid?
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid has a molecular weight of 378.47 g/mol, XLogP of 1.76, 5 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)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid is sourced from PubChem (CID 172911696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).