2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C48H46N4O9S2 — CID 160789756

IUPAC2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(C(=O)N1Cc2ccccc2CC1C(=O)O)c1cccs1.O=C(C(=O)N1Cc2ccccc2CC1C(=O)OCCCc1cccnc1)c1cccs1.OCCCc1cccnc1
InChIInChI=1S/C24H22N2O4S.C16H13NO4S.C8H11NO/c27-22(21-10-5-13-31-21)23(28)26-16-19-9-2-1-8-18(19)14-20(26)24(29)30-12-4-7-17-6-3-11-25-15-17;18-14(13-6-3-7-22-13)15(19)17-9-11-5-2-1-4-10(11)8-12(17)16(20)21;10-6-2-4-8-3-1-5-9-7-8/h1-3,5-6,8-11,13,15,20H,4,7,12,14,16H2;1-7,12H,8-9H2,(H,20,21);1,3,5,7,10H,2,4,6H2
InChIKeySBRJLMMZGMLHBS-UHFFFAOYSA-N
MW887.05 g/mol
LogP6.43
Rot. Bonds13

About 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 160789756) has the molecular formula C48H46N4O9S2 and a molecular weight of 887.05 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID160789756
Molecular FormulaC48H46N4O9S2
Molecular Weight887.05 g/mol
Exact Mass886.27
IUPAC Name2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESO=C(C(=O)N1Cc2ccccc2CC1C(=O)O)c1cccs1.O=C(C(=O)N1Cc2ccccc2CC1C(=O)OCCCc1cccnc1)c1cccs1.OCCCc1cccnc1
InChIInChI=1S/C24H22N2O4S.C16H13NO4S.C8H11NO/c27-22(21-10-5-13-31-21)23(28)26-16-19-9-2-1-8-18(19)14-20(26)24(29)30-12-4-7-17-6-3-11-25-15-17;18-14(13-6-3-7-22-13)15(19)17-9-11-5-2-1-4-10(11)8-12(17)16(20)21;10-6-2-4-8-3-1-5-9-7-8/h1-3,5-6,8-11,13,15,20H,4,7,12,14,16H2;1-7,12H,8-9H2,(H,20,21);1,3,5,7,10H,2,4,6H2
InChIKeySBRJLMMZGMLHBS-UHFFFAOYSA-N
XLogP6.43
TPSA184.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.05
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 9867578
3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707826
3-pyridin-3-ylpropyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70244911
6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 6-(3,3-dimethyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylate
CID 158449179

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 160789756) is 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is O=C(C(=O)N1Cc2ccccc2CC1C(=O)O)c1cccs1.O=C(C(=O)N1Cc2ccccc2CC1C(=O)OCCCc1cccnc1)c1cccs1.OCCCc1cccnc1.
What is the InChIKey of 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SBRJLMMZGMLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S.C16H13NO4S.C8H11NO/c27-22(21-10-5-13-31-21)23(28)26-16-19-9-2-1-8-18(19)14-20(26)24(29)30-12-4-7-17-6-3-11-25-15-17;18-14(13-6-3-7-22-13)15(19)17-9-11-5-2-1-4-10(11)8-12(17)16(20)21;10-6-2-4-8-3-1-5-9-7-8/h1-3,5-6,8-11,13,15,20H,4,7,12,14,16H2;1-7,12H,8-9H2,(H,20,21);1,3,5,7,10H,2,4,6H2.
What are the key properties of 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 887.05 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-pyridin-3-ylpropan-1-ol;3-pyridin-3-ylpropyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 160789756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).