2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine

C21H26N4O5 — CID 177153837

IUPAC2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine
SMILESO=C(O)CNC(=O)C1=C(O)c2cccc(N3CCOCC3)c2CN1.[H]/N=C/[C@H](C)C#C
InChIInChI=1S/C16H19N3O5.C5H7N/c20-13(21)9-18-16(23)14-15(22)10-2-1-3-12(11(10)8-17-14)19-4-6-24-7-5-19;1-3-5(2)4-6/h1-3,17,22H,4-9H2,(H,18,23)(H,20,21);1,4-6H,2H3/b;6-4+/t;5-/m.1/s1
InChIKeyWYXOLXIKLGTLIB-YBHUZXKDSA-N
MW414.46 g/mol
LogP0.96
Rot. Bonds5

About 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine

2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine (PubChem CID 177153837) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine.

Molecular Properties

Compound Name2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine
PubChem CID177153837
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine
SMILESO=C(O)CNC(=O)C1=C(O)c2cccc(N3CCOCC3)c2CN1.[H]/N=C/[C@H](C)C#C
InChIInChI=1S/C16H19N3O5.C5H7N/c20-13(21)9-18-16(23)14-15(22)10-2-1-3-12(11(10)8-17-14)19-4-6-24-7-5-19;1-3-5(2)4-6/h1-3,17,22H,4-9H2,(H,18,23)(H,20,21);1,4-6H,2H3/b;6-4+/t;5-/m.1/s1
InChIKeyWYXOLXIKLGTLIB-YBHUZXKDSA-N
XLogP0.96
TPSA134.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine?
The IUPAC name of 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine (CID 177153837) is 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine.
What is the SMILES notation for 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine?
The canonical SMILES for 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine is O=C(O)CNC(=O)C1=C(O)c2cccc(N3CCOCC3)c2CN1.[H]/N=C/[C@H](C)C#C.
What is the InChIKey of 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine?
The InChIKey is WYXOLXIKLGTLIB-YBHUZXKDSA-N. The full InChI is InChI=1S/C16H19N3O5.C5H7N/c20-13(21)9-18-16(23)14-15(22)10-2-1-3-12(11(10)8-17-14)19-4-6-24-7-5-19;1-3-5(2)4-6/h1-3,17,22H,4-9H2,(H,18,23)(H,20,21);1,4-6H,2H3/b;6-4+/t;5-/m.1/s1.
What are the key properties of 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine?
2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine has a molecular weight of 414.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-8-morpholin-4-yl-1,2-dihydroisoquinoline-3-carbonyl)amino]acetic acid;(2R)-2-methylbut-3-yn-1-imine is sourced from PubChem (CID 177153837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).