(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

C20H25N3O2 — CID 118777298

IUPAC(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
SMILESCc1cnc(CN2C[C@@H]3C[C@@H](c4ccccc4)CC[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C20H25N3O2/c1-14-10-21-18(22-14)12-23-11-17-9-16(15-5-3-2-4-6-15)7-8-20(17,13-23)19(24)25/h2-6,10,16-17H,7-9,11-13H2,1H3,(H,21,22)(H,24,25)/t16-,17-,20-/m0/s1
InChIKeyKNDPNNKGVIVWFA-ZWOKBUDYSA-N
MW339.44 g/mol
LogP3.19
Rot. Bonds4

About (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

(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 (PubChem CID 118777298) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118777298
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(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
SMILESCc1cnc(CN2C[C@@H]3C[C@@H](c4ccccc4)CC[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C20H25N3O2/c1-14-10-21-18(22-14)12-23-11-17-9-16(15-5-3-2-4-6-15)7-8-20(17,13-23)19(24)25/h2-6,10,16-17H,7-9,11-13H2,1H3,(H,21,22)(H,24,25)/t16-,17-,20-/m0/s1
InChIKeyKNDPNNKGVIVWFA-ZWOKBUDYSA-N
XLogP3.19
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc(CN2C[C@@H]3C[C@@H](c4ccccc4)CC[C@]3(C(=O)O)C2)[nH]1.
What is the InChIKey of (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?
The InChIKey is KNDPNNKGVIVWFA-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-10-21-18(22-14)12-23-11-17-9-16(15-5-3-2-4-6-15)7-8-20(17,13-23)19(24)25/h2-6,10,16-17H,7-9,11-13H2,1H3,(H,21,22)(H,24,25)/t16-,17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118777298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).