2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid

C21H26N4O4 — CID 177153633

IUPAC2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCCCC3)cc2/C1=C\C
InChIInChI=1S/C21H26N4O4/c1-3-17-16-12-14(24-10-6-5-7-11-24)8-9-15(16)20(28)19(25(17)23-4-2)21(29)22-13-18(26)27/h3-4,8-9,12,28H,5-7,10-11,13H2,1-2H3,(H,22,29)(H,26,27)/b17-3+,23-4-
InChIKeyKQGMVHFWLUVYEY-XLCJNNSESA-N
MW398.46 g/mol
LogP2.79
Rot. Bonds5

About 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid

2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153633) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153633
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCCCC3)cc2/C1=C\C
InChIInChI=1S/C21H26N4O4/c1-3-17-16-12-14(24-10-6-5-7-11-24)8-9-15(16)20(28)19(25(17)23-4-2)21(29)22-13-18(26)27/h3-4,8-9,12,28H,5-7,10-11,13H2,1-2H3,(H,22,29)(H,26,27)/b17-3+,23-4-
InChIKeyKQGMVHFWLUVYEY-XLCJNNSESA-N
XLogP2.79
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid (CID 177153633) is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCCCC3)cc2/C1=C\C.
What is the InChIKey of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is KQGMVHFWLUVYEY-XLCJNNSESA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-17-16-12-14(24-10-6-5-7-11-24)8-9-15(16)20(28)19(25(17)23-4-2)21(29)22-13-18(26)27/h3-4,8-9,12,28H,5-7,10-11,13H2,1-2H3,(H,22,29)(H,26,27)/b17-3+,23-4-.
What are the key properties of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-piperidin-1-ylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).