(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H18N2O2 — CID 104896004

IUPAC(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1CCc1ccccn1
InChIInChI=1S/C17H18N2O2/c20-17(21)16-11-13-5-1-2-6-14(13)12-19(16)10-8-15-7-3-4-9-18-15/h1-7,9,16H,8,10-12H2,(H,20,21)/t16-/m0/s1
InChIKeyDAUGGBLOMKITDN-INIZCTEOSA-N
MW282.34 g/mol
LogP2.14
Rot. Bonds4

About (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104896004) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104896004
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1CCc1ccccn1
InChIInChI=1S/C17H18N2O2/c20-17(21)16-11-13-5-1-2-6-14(13)12-19(16)10-8-15-7-3-4-9-18-15/h1-7,9,16H,8,10-12H2,(H,20,21)/t16-/m0/s1
InChIKeyDAUGGBLOMKITDN-INIZCTEOSA-N
XLogP2.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99929515
2-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930
2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107044914

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104896004) is (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1CCc1ccccn1.
What is the InChIKey of (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DAUGGBLOMKITDN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)16-11-13-5-1-2-6-14(13)12-19(16)10-8-15-7-3-4-9-18-15/h1-7,9,16H,8,10-12H2,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104896004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).