(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C21H24N2O2 — CID 167876285

IUPAC(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@@H]1CN(Cc1cccc(-c3ccncc3)c1)C2
InChIInChI=1S/C21H24N2O2/c24-20(25)21-9-2-1-6-19(21)14-23(15-21)13-16-4-3-5-18(12-16)17-7-10-22-11-8-17/h3-5,7-8,10-12,19H,1-2,6,9,13-15H2,(H,24,25)/t19-,21-/m1/s1
InChIKeyNBZZXIRGAWYEBM-TZIWHRDSSA-N
MW336.43 g/mol
LogP3.83
Rot. Bonds4

About (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 167876285) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID167876285
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@@H]1CN(Cc1cccc(-c3ccncc3)c1)C2
InChIInChI=1S/C21H24N2O2/c24-20(25)21-9-2-1-6-19(21)14-23(15-21)13-16-4-3-5-18(12-16)17-7-10-22-11-8-17/h3-5,7-8,10-12,19H,1-2,6,9,13-15H2,(H,24,25)/t19-,21-/m1/s1
InChIKeyNBZZXIRGAWYEBM-TZIWHRDSSA-N
XLogP3.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045263
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045260
(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045162
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aS)-5-[(3-chlorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111248
(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045156
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
(3aS,6aR)-2-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045106

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 167876285) is (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(O)[C@@]12CCCC[C@@H]1CN(Cc1cccc(-c3ccncc3)c1)C2.
What is the InChIKey of (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is NBZZXIRGAWYEBM-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20(25)21-9-2-1-6-19(21)14-23(15-21)13-16-4-3-5-18(12-16)17-7-10-22-11-8-17/h3-5,7-8,10-12,19H,1-2,6,9,13-15H2,(H,24,25)/t19-,21-/m1/s1.
What are the key properties of (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 167876285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).