2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C19H21N3O4 — CID 177153259

IUPAC2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2cccc(C3CC3)c2/C1=C\C
InChIInChI=1S/C19H21N3O4/c1-3-14-16-12(11-8-9-11)6-5-7-13(16)18(25)17(22(14)21-4-2)19(26)20-10-15(23)24/h3-7,11,25H,8-10H2,1-2H3,(H,20,26)(H,23,24)/b14-3+,21-4-
InChIKeyKEFKAQKHQZQFJD-BJKBGIJQSA-N
MW355.39 g/mol
LogP2.67
Rot. Bonds5

About 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153259) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153259
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2cccc(C3CC3)c2/C1=C\C
InChIInChI=1S/C19H21N3O4/c1-3-14-16-12(11-8-9-11)6-5-7-13(16)18(25)17(22(14)21-4-2)19(26)20-10-15(23)24/h3-7,11,25H,8-10H2,1-2H3,(H,20,26)(H,23,24)/b14-3+,21-4-
InChIKeyKEFKAQKHQZQFJD-BJKBGIJQSA-N
XLogP2.67
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 177153259) is 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2cccc(C3CC3)c2/C1=C\C.
What is the InChIKey of 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is KEFKAQKHQZQFJD-BJKBGIJQSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-14-16-12(11-8-9-11)6-5-7-13(16)18(25)17(22(14)21-4-2)19(26)20-10-15(23)24/h3-7,11,25H,8-10H2,1-2H3,(H,20,26)(H,23,24)/b14-3+,21-4-.
What are the key properties of 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 355.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).