(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H19NO3 — CID 104895521

IUPAC(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)C1C2CCCC21
InChIInChI=1S/C17H19NO3/c19-16(15-12-6-3-7-13(12)15)18-9-11-5-2-1-4-10(11)8-14(18)17(20)21/h1-2,4-5,12-15H,3,6-9H2,(H,20,21)/t12?,13?,14-,15?/m0/s1
InChIKeyWWIKDZOFVQKURU-YFXXHVASSA-N
MW285.34 g/mol
LogP2.07
Rot. Bonds2

About (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895521) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895521
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)C1C2CCCC21
InChIInChI=1S/C17H19NO3/c19-16(15-12-6-3-7-13(12)15)18-9-11-5-2-1-4-10(11)8-14(18)17(20)21/h1-2,4-5,12-15H,3,6-9H2,(H,20,21)/t12?,13?,14-,15?/m0/s1
InChIKeyWWIKDZOFVQKURU-YFXXHVASSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 81172948
(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149565
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895521) is (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)C1C2CCCC21.
What is the InChIKey of (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WWIKDZOFVQKURU-YFXXHVASSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16(15-12-6-3-7-13(12)15)18-9-11-5-2-1-4-10(11)8-14(18)17(20)21/h1-2,4-5,12-15H,3,6-9H2,(H,20,21)/t12?,13?,14-,15?/m0/s1.
What are the key properties of (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).