(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H17N3O2S — CID 94868095

IUPAC(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1ccncc1
InChIInChI=1S/C17H17N3O2S/c18-17(22)15-9-12-3-1-2-4-13(12)10-20(15)16(21)11-23-14-5-7-19-8-6-14/h1-8,15H,9-11H2,(H2,18,22)/t15-/m1/s1
InChIKeyMPSLLEDDNQOEHO-OAHLLOKOSA-N
MW327.41 g/mol
LogP1.61
Rot. Bonds4

About (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 94868095) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID94868095
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1ccncc1
InChIInChI=1S/C17H17N3O2S/c18-17(22)15-9-12-3-1-2-4-13(12)10-20(15)16(21)11-23-14-5-7-19-8-6-14/h1-8,15H,9-11H2,(H2,18,22)/t15-/m1/s1
InChIKeyMPSLLEDDNQOEHO-OAHLLOKOSA-N
XLogP1.61
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432749
(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7041960
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[2-[(2R)-morpholin-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125119699
(3R)-2-[2-[(2R)-morpholin-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125119701
2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46987068
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 94868095) is (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1ccncc1.
What is the InChIKey of (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MPSLLEDDNQOEHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N3O2S/c18-17(22)15-9-12-3-1-2-4-13(12)10-20(15)16(21)11-23-14-5-7-19-8-6-14/h1-8,15H,9-11H2,(H2,18,22)/t15-/m1/s1.
What are the key properties of (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94868095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).