(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H20N4O3 — CID 50968863

IUPAC(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1cn2ccccc2n1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H20N4O3/c22-15(5-4-13-9-20-6-2-1-3-14(20)19-13)21-8-12-7-18-10-17(12,11-21)16(23)24/h1-3,6,9,12,18H,4-5,7-8,10-11H2,(H,23,24)/t12-,17-/m0/s1
InChIKeyFRSBDLNUGWXXPE-SJCJKPOMSA-N
MW328.37 g/mol
LogP0.40
Rot. Bonds4

About (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50968863) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50968863
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1cn2ccccc2n1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H20N4O3/c22-15(5-4-13-9-20-6-2-1-3-14(20)19-13)21-8-12-7-18-10-17(12,11-21)16(23)24/h1-3,6,9,12,18H,4-5,7-8,10-11H2,(H,23,24)/t12-,17-/m0/s1
InChIKeyFRSBDLNUGWXXPE-SJCJKPOMSA-N
XLogP0.40
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
CID 133113552
1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
CID 70722103
1-cyclopropyl-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
CID 79417170
9-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56883107
3-imidazo[1,2-a]pyridin-2-yl-1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]propan-1-one
CID 45205814
1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 71944000
1-(3-hydroxyazetidin-1-yl)-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 63106394
1-(2-imidazo[1,2-a]pyridin-2-ylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146565
4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-(4-methylphenyl)piperazin-2-one
CID 70748846
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
2-[(3S)-4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)morpholin-3-yl]-N-phenylacetamide
CID 95861441
3-imidazo[1,2-a]pyridin-2-yl-1-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889414

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50968863) is (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(CCc1cn2ccccc2n1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FRSBDLNUGWXXPE-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-15(5-4-13-9-20-6-2-1-3-14(20)19-13)21-8-12-7-18-10-17(12,11-21)16(23)24/h1-3,6,9,12,18H,4-5,7-8,10-11H2,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50968863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).