2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C27H27FN4O4 — CID 54544624

IUPAC2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C(CCN(C(=O)c1cncc(F)c1)c1ccccc1)NCCOC(=O)C1NCCc2ccccc21
InChIInChI=1S/C27H27FN4O4/c28-21-16-20(17-29-18-21)26(34)32(22-7-2-1-3-8-22)14-11-24(33)30-13-15-36-27(35)25-23-9-5-4-6-19(23)10-12-31-25/h1-9,16-18,25,31H,10-15H2,(H,30,33)
InChIKeyZFQVJDYERPVMQQ-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.80
Rot. Bonds9

About 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 54544624) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Name2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID54544624
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESO=C(CCN(C(=O)c1cncc(F)c1)c1ccccc1)NCCOC(=O)C1NCCc2ccccc21
InChIInChI=1S/C27H27FN4O4/c28-21-16-20(17-29-18-21)26(34)32(22-7-2-1-3-8-22)14-11-24(33)30-13-15-36-27(35)25-23-9-5-4-6-19(23)10-12-31-25/h1-9,16-18,25,31H,10-15H2,(H,30,33)
InChIKeyZFQVJDYERPVMQQ-UHFFFAOYSA-N
XLogP2.80
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 54544624) is 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is O=C(CCN(C(=O)c1cncc(F)c1)c1ccccc1)NCCOC(=O)C1NCCc2ccccc21.
What is the InChIKey of 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is ZFQVJDYERPVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-21-16-20(17-29-18-21)26(34)32(22-7-2-1-3-8-22)14-11-24(33)30-13-15-36-27(35)25-23-9-5-4-6-19(23)10-12-31-25/h1-9,16-18,25,31H,10-15H2,(H,30,33).
What are the key properties of 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-(5-fluoropyridine-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 54544624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).