(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C17H24N2O3S — CID 70783030

IUPAC(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCCc1cc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)cs1
InChIInChI=1S/C17H24N2O3S/c1-3-4-14-7-12(9-23-14)15(20)19-8-13-5-6-18(2)10-17(13,11-19)16(21)22/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyPEXPIBSNTYQORW-GUYCJALGSA-N
MW336.46 g/mol
LogP2.18
Rot. Bonds4

About (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70783030) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70783030
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCCc1cc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)cs1
InChIInChI=1S/C17H24N2O3S/c1-3-4-14-7-12(9-23-14)15(20)19-8-13-5-6-18(2)10-17(13,11-19)16(21)22/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyPEXPIBSNTYQORW-GUYCJALGSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907958
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(5-propylthiophen-3-yl)methanone
CID 27233404
(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72905520
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(5-propylthiophen-3-yl)methanone
CID 72853307
(6-hydroxy-1,4-oxazepan-4-yl)-(5-propylthiophen-3-yl)methanone
CID 70730804
(3aR,7aS)-5-methyl-2-(1-phenylcyclopentanecarbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 133132633
(4-phenylpiperazin-1-yl)-(5-propylthiophen-3-yl)methanone
CID 17193910
(3aS,7aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70723165
4-ethyl-2-methyl-5-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56710711
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
(3aS,7aR)-5-methyl-2-(2-methyl-2-morpholin-4-ylpropanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70777476
(3aS,7aR)-2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 86283093

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70783030) is (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CCCc1cc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)cs1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is PEXPIBSNTYQORW-GUYCJALGSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-4-14-7-12(9-23-14)15(20)19-8-13-5-6-18(2)10-17(13,11-19)16(21)22/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(5-propylthiophene-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70783030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).