2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C21H22N2O4 — CID 70069469

IUPAC2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2CN(C(=O)CCc3ccc4ccccc4c3)CC(=O)N21
InChIInChI=1S/C21H22N2O4/c24-19(10-6-14-5-7-15-3-1-2-4-16(15)11-14)22-12-17-8-9-18(21(26)27)23(17)20(25)13-22/h1-5,7,11,17-18H,6,8-10,12-13H2,(H,26,27)
InChIKeyRKIDVFNBWKLVMY-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.06
Rot. Bonds4

About 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 70069469) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID70069469
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2CN(C(=O)CCc3ccc4ccccc4c3)CC(=O)N21
InChIInChI=1S/C21H22N2O4/c24-19(10-6-14-5-7-15-3-1-2-4-16(15)11-14)22-12-17-8-9-18(21(26)27)23(17)20(25)13-22/h1-5,7,11,17-18H,6,8-10,12-13H2,(H,26,27)
InChIKeyRKIDVFNBWKLVMY-UHFFFAOYSA-N
XLogP2.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-2-(3-thiophen-3-ylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 70071903
2-[1-(3-naphthalen-2-ylpropanoyl)piperidin-4-yl]acetic acid
CID 119178286
6-methyl-1-(3-naphthalen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113865
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 47059658
1-(4-benzylsulfonylpiperazin-1-yl)-3-naphthalen-2-ylpropan-1-one
CID 52687569
2-[1-[4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]-5-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]guanidine
CID 18788277
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
(8aS)-N-[3-(4-carbamimidoylphenyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 54027358
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 60523367
N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 95303171

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 70069469) is 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)C1CCC2CN(C(=O)CCc3ccc4ccccc4c3)CC(=O)N21.
What is the InChIKey of 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is RKIDVFNBWKLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(10-6-14-5-7-15-3-1-2-4-16(15)11-14)22-12-17-8-9-18(21(26)27)23(17)20(25)13-22/h1-5,7,11,17-18H,6,8-10,12-13H2,(H,26,27).
What are the key properties of 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-ylpropanoyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70069469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).