2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid

C27H30N4O4 — CID 177153336

IUPAC2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCC(c4ccccc4)CC3)cc2/C1=C\C
InChIInChI=1S/C27H30N4O4/c1-3-23-22-16-20(30-14-12-19(13-15-30)18-8-6-5-7-9-18)10-11-21(22)26(34)25(31(23)29-4-2)27(35)28-17-24(32)33/h3-11,16,19,34H,12-15,17H2,1-2H3,(H,28,35)(H,32,33)/b23-3+,29-4-
InChIKeyANSGVZUYYWOXIF-RYSRWVGFSA-N
MW474.56 g/mol
LogP4.18
Rot. Bonds6

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

2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153336) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153336
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCC(c4ccccc4)CC3)cc2/C1=C\C
InChIInChI=1S/C27H30N4O4/c1-3-23-22-16-20(30-14-12-19(13-15-30)18-8-6-5-7-9-18)10-11-21(22)26(34)25(31(23)29-4-2)27(35)28-17-24(32)33/h3-11,16,19,34H,12-15,17H2,1-2H3,(H,28,35)(H,32,33)/b23-3+,29-4-
InChIKeyANSGVZUYYWOXIF-RYSRWVGFSA-N
XLogP4.18
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.18
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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Related Compounds

CID 177153298
CID 177153298
CID 177153334
CID 177153334
CID 177153339
CID 177153339
CID 177153377
CID 177153377
CID 177153399
CID 177153399
CID 177153410
CID 177153410
CID 177153482
CID 177153482
CID 177153485
CID 177153485
CID 177153633
CID 177153633
CID 177153672
CID 177153672
CID 177153765
CID 177153765
CID 177153802
CID 177153802

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid (CID 177153336) is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCC(c4ccccc4)CC3)cc2/C1=C\C.
What is the InChIKey of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is ANSGVZUYYWOXIF-RYSRWVGFSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-3-23-22-16-20(30-14-12-19(13-15-30)18-8-6-5-7-9-18)10-11-21(22)26(34)25(31(23)29-4-2)27(35)28-17-24(32)33/h3-11,16,19,34H,12-15,17H2,1-2H3,(H,28,35)(H,32,33)/b23-3+,29-4-.
What are the key properties of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 4.18, 6 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-(4-phenylpiperidin-1-yl)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).