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

C16H20N2O3 — CID 61158768

IUPAC(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CCCCN1
InChIInChI=1S/C16H20N2O3/c19-15(13-7-3-4-8-17-13)18-10-12-6-2-1-5-11(12)9-14(18)16(20)21/h1-2,5-6,13-14,17H,3-4,7-10H2,(H,20,21)/t13?,14-/m1/s1
InChIKeyONBUFQYUUCDWSU-ARLHGKGLSA-N
MW288.35 g/mol
LogP1.17
Rot. Bonds2

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

(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61158768) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61158768
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CCCCN1
InChIInChI=1S/C16H20N2O3/c19-15(13-7-3-4-8-17-13)18-10-12-6-2-1-5-11(12)9-14(18)16(20)21/h1-2,5-6,13-14,17H,3-4,7-10H2,(H,20,21)/t13?,14-/m1/s1
InChIKeyONBUFQYUUCDWSU-ARLHGKGLSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158769
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(2S)-1-(azepane-2-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 64563855
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(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
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61405141
(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149565
5-[(2S)-pyrrolidine-2-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79342623
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(2R)-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923169
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61158768) is (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CCCCN1.
What is the InChIKey of (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ONBUFQYUUCDWSU-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(13-7-3-4-8-17-13)18-10-12-6-2-1-5-11(12)9-14(18)16(20)21/h1-2,5-6,13-14,17H,3-4,7-10H2,(H,20,21)/t13?,14-/m1/s1.
What are the key properties of (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61158768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).