1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

C17H22N2O3 — CID 154832968

IUPAC1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H22N2O3/c1-17(15(20)21)8-4-9-19(12-17)16(22)18-10-7-13-5-2-3-6-14(13)11-18/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)
InChIKeyQUEJCTGQPOXVFY-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.35
Rot. Bonds1

About 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 154832968) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
PubChem CID154832968
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H22N2O3/c1-17(15(20)21)8-4-9-19(12-17)16(22)18-10-7-13-5-2-3-6-14(13)11-18/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)
InChIKeyQUEJCTGQPOXVFY-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65282949
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 55164845
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 125133836

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid (CID 154832968) is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is QUEJCTGQPOXVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(15(20)21)8-4-9-19(12-17)16(22)18-10-7-13-5-2-3-6-14(13)11-18/h2-3,5-6H,4,7-12H2,1H3,(H,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid?
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 154832968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).