(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C19H22N4O3 — CID 118795941

IUPAC(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(Cn1ccnn1)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H22N4O3/c24-17(12-23-9-8-20-21-23)22-11-16-10-15(14-4-2-1-3-5-14)6-7-19(16,13-22)18(25)26/h1-5,8-9,15-16H,6-7,10-13H2,(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyCLEOPMKHLXQXMX-BXWFABGCSA-N
MW354.41 g/mol
LogP1.78
Rot. Bonds4

About (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 118795941) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID118795941
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(Cn1ccnn1)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C19H22N4O3/c24-17(12-23-9-8-20-21-23)22-11-16-10-15(14-4-2-1-3-5-14)6-7-19(16,13-22)18(25)26/h1-5,8-9,15-16H,6-7,10-13H2,(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyCLEOPMKHLXQXMX-BXWFABGCSA-N
XLogP1.78
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6S,7aR)-2-(3-aminopropanoyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118765698
(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119064450
(3aR,6S,7aR)-2-(2-ethoxyacetyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119074565
(3aR,6S,7aR)-2-(3-chloropyridine-4-carbonyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 119058985
(3aR,6S,7aR)-2-(1,3-dihydroxypropan-2-yl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118793786
(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681966
1-[4-(3-bromophenyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 100693549
(3aR,6S,7aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118777298
(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 164636458
1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-2-(triazol-1-yl)ethanone
CID 119073733
(3aR,6S,7aR)-2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 118764215
(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009730

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 118795941) is (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(Cn1ccnn1)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is CLEOPMKHLXQXMX-BXWFABGCSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-17(12-23-9-8-20-21-23)22-11-16-10-15(14-4-2-1-3-5-14)6-7-19(16,13-22)18(25)26/h1-5,8-9,15-16H,6-7,10-13H2,(H,25,26)/t15-,16-,19-/m0/s1.
What are the key properties of (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-6-phenyl-2-[2-(triazol-1-yl)acetyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 118795941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).