2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid

C16H22N2O3 — CID 79321915

IUPAC2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H22N2O3/c19-15(20)11-17-8-3-6-14(17)16(21)18-9-7-12-4-1-2-5-13(12)10-18/h3,6,8,12-13H,1-2,4-5,7,9-11H2,(H,19,20)
InChIKeyJJBWTHMFUJAMCP-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.22
Rot. Bonds3

About 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid

2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid (PubChem CID 79321915) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
PubChem CID79321915
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H22N2O3/c19-15(20)11-17-8-3-6-14(17)16(21)18-9-7-12-4-1-2-5-13(12)10-18/h3,6,8,12-13H,1-2,4-5,7,9-11H2,(H,19,20)
InChIKeyJJBWTHMFUJAMCP-UHFFFAOYSA-N
XLogP2.22
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-(3-hydroxypyrrolidine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79331961
2-[2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 114799242
2-[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 112627156
2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322507
2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322489
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
2-[2-(4-tert-butylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79321939
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 102891658
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304
2-[2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
CID 102745112

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid (CID 79321915) is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid?
The InChIKey is JJBWTHMFUJAMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)11-17-8-3-6-14(17)16(21)18-9-7-12-4-1-2-5-13(12)10-18/h3,6,8,12-13H,1-2,4-5,7,9-11H2,(H,19,20).
What are the key properties of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid?
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79321915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).