(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H17N3O3S — CID 7041960

IUPAC(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1ccnc1SCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H17N3O3S/c1-18-7-6-17-16(18)23-10-14(20)19-9-12-5-3-2-4-11(12)8-13(19)15(21)22/h2-7,13H,8-10H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeySYWKLFJMYRRKRV-CYBMUJFWSA-N
MW331.40 g/mol
LogP1.55
Rot. Bonds4

About (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 7041960) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID7041960
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1ccnc1SCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H17N3O3S/c1-18-7-6-17-16(18)23-10-14(20)19-9-12-5-3-2-4-11(12)8-13(19)15(21)22/h2-7,13H,8-10H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeySYWKLFJMYRRKRV-CYBMUJFWSA-N
XLogP1.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43211238
2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875200
2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 3332611
(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895489
methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42918704
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441661
(3R)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441662
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 7041960) is (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1ccnc1SCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SYWKLFJMYRRKRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-18-7-6-17-16(18)23-10-14(20)19-9-12-5-3-2-4-11(12)8-13(19)15(21)22/h2-7,13H,8-10H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 331.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 7041960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).