(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C23H27N3O3 — CID 133116370

IUPAC(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccccc1CN1C[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C23H27N3O3/c1-3-17-8-4-5-9-18(17)11-25-12-19-13-26(15-23(19,14-25)22(28)29)21(27)20-10-6-7-16(2)24-20/h4-10,19H,3,11-15H2,1-2H3,(H,28,29)/t19-,23-/m1/s1
InChIKeyGPNFWXXCWROQJV-AUSIDOKSSA-N
MW393.49 g/mol
LogP2.61
Rot. Bonds5

About (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133116370) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133116370
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccccc1CN1C[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C23H27N3O3/c1-3-17-8-4-5-9-18(17)11-25-12-19-13-26(15-23(19,14-25)22(28)29)21(27)20-10-6-7-16(2)24-20/h4-10,19H,3,11-15H2,1-2H3,(H,28,29)/t19-,23-/m1/s1
InChIKeyGPNFWXXCWROQJV-AUSIDOKSSA-N
XLogP2.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-2-cyclohexyl-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138127
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949880
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600
(3aS,6aS)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 77082205
(3aR,6aR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(1-methylpyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133135249
(3aS,6aS)-5-ethylsulfonyl-2-[(2-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72845398
(3-aminoazetidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 63754551
(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72858595
(3aR,6aR)-5-(1-methylindole-3-carbonyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133125068
N-(2-ethylphenyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 32709303
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72842825

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133116370) is (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1ccccc1CN1C[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GPNFWXXCWROQJV-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-17-8-4-5-9-18(17)11-25-12-19-13-26(15-23(19,14-25)22(28)29)21(27)20-10-6-7-16(2)24-20/h4-10,19H,3,11-15H2,1-2H3,(H,28,29)/t19-,23-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(2-ethylphenyl)methyl]-5-(6-methylpyridine-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133116370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).