2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H20N2O3 — CID 81133703

IUPAC2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)[C@H]1CCCNC1
InChIInChI=1S/C16H20N2O3/c19-15(12-5-3-8-17-10-12)18-9-7-11-4-1-2-6-13(11)14(18)16(20)21/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m0/s1
InChIKeyMAWNUZZCHHUNMD-NBFOIZRFSA-N
MW288.35 g/mol
LogP1.20
Rot. Bonds2

About 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 81133703) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID81133703
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)[C@H]1CCCNC1
InChIInChI=1S/C16H20N2O3/c19-15(12-5-3-8-17-10-12)18-9-7-11-4-1-2-6-13(11)14(18)16(20)21/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m0/s1
InChIKeyMAWNUZZCHHUNMD-NBFOIZRFSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-(4-methylpyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63715839
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 81133829
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521012
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501
(2-methyl-3-phenylpyrrolidin-1-yl)-piperidin-3-ylmethanone
CID 119337130
2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212952
1-[(3R)-piperidine-3-carbonyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106901890
(2-benzylpyrrolidin-1-yl)-piperidin-3-ylmethanone
CID 60940057

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 81133703) is 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)[C@H]1CCCNC1.
What is the InChIKey of 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is MAWNUZZCHHUNMD-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(12-5-3-8-17-10-12)18-9-7-11-4-1-2-6-13(11)14(18)16(20)21/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m0/s1.
What are the key properties of 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 81133703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).