(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H17N3O2 — CID 99929515

IUPAC(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNc1ncccc1CN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H17N3O2/c17-15-13(6-3-7-18-15)10-19-9-12-5-2-1-4-11(12)8-14(19)16(20)21/h1-7,14H,8-10H2,(H2,17,18)(H,20,21)/t14-/m0/s1
InChIKeyFHMLWBRVWIAZJV-AWEZNQCLSA-N
MW283.33 g/mol
LogP1.68
Rot. Bonds3

About (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 99929515) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID99929515
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNc1ncccc1CN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H17N3O2/c17-15-13(6-3-7-18-15)10-19-9-12-5-2-1-4-11(12)8-14(19)16(20)21/h1-7,14H,8-10H2,(H2,17,18)(H,20,21)/t14-/m0/s1
InChIKeyFHMLWBRVWIAZJV-AWEZNQCLSA-N
XLogP1.68
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896004
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
(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
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 124751138
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 99929515) is (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Nc1ncccc1CN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FHMLWBRVWIAZJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-15-13(6-3-7-18-15)10-19-9-12-5-2-1-4-11(12)8-14(19)16(20)21/h1-7,14H,8-10H2,(H2,17,18)(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 99929515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).