(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C23H26N2O3 — CID 119064450

IUPAC(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(CCc1ccncc1)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C23H26N2O3/c26-21(7-6-17-9-12-24-13-10-17)25-15-20-14-19(18-4-2-1-3-5-18)8-11-23(20,16-25)22(27)28/h1-5,9-10,12-13,19-20H,6-8,11,14-16H2,(H,27,28)/t19-,20-,23-/m0/s1
InChIKeyTXBVUOXQVGFHCF-JTAQYXEDSA-N
MW378.47 g/mol
LogP3.51
Rot. Bonds5

About (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 119064450) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID119064450
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(CCc1ccncc1)N1C[C@@H]2C[C@@H](c3ccccc3)CC[C@]2(C(=O)O)C1
InChIInChI=1S/C23H26N2O3/c26-21(7-6-17-9-12-24-13-10-17)25-15-20-14-19(18-4-2-1-3-5-18)8-11-23(20,16-25)22(27)28/h1-5,9-10,12-13,19-20H,6-8,11,14-16H2,(H,27,28)/t19-,20-,23-/m0/s1
InChIKeyTXBVUOXQVGFHCF-JTAQYXEDSA-N
XLogP3.51
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-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)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 119064450) is (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(CCc1ccncc1)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-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is TXBVUOXQVGFHCF-JTAQYXEDSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-21(7-6-17-9-12-24-13-10-17)25-15-20-14-19(18-4-2-1-3-5-18)8-11-23(20,16-25)22(27)28/h1-5,9-10,12-13,19-20H,6-8,11,14-16H2,(H,27,28)/t19-,20-,23-/m0/s1.
What are the key properties of (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-6-phenyl-2-(3-pyridin-4-ylpropanoyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 119064450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).