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

C16H20N2O3 — CID 61158579

IUPAC(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CCNCC1
InChIInChI=1S/C16H20N2O3/c19-15(11-5-7-17-8-6-11)18-10-13-4-2-1-3-12(13)9-14(18)16(20)21/h1-4,11,14,17H,5-10H2,(H,20,21)/t14-/m1/s1
InChIKeyDEBDHKMBNMOABD-CQSZACIVSA-N
MW288.35 g/mol
LogP1.02
Rot. Bonds2

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

(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61158579) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61158579
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CCNCC1
InChIInChI=1S/C16H20N2O3/c19-15(11-5-7-17-8-6-11)18-10-13-4-2-1-3-12(13)9-14(18)16(20)21/h1-4,11,14,17H,5-10H2,(H,20,21)/t14-/m1/s1
InChIKeyDEBDHKMBNMOABD-CQSZACIVSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149565
2-(pyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119689903
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61405141
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104979068
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61158579) is (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CCNCC1.
What is the InChIKey of (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DEBDHKMBNMOABD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(11-5-7-17-8-6-11)18-10-13-4-2-1-3-12(13)9-14(18)16(20)21/h1-4,11,14,17H,5-10H2,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61158579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).