but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid

C23H30N4O4 — CID 177153334

IUPACbut-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC#CCC.C/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C19H24N4O4.C4H6/c1-2-21-23-12-14-13(18(26)17(23)19(27)20-11-16(24)25)7-6-8-15(14)22-9-4-3-5-10-22;1-3-4-2/h2,6-8,26H,3-5,9-12H2,1H3,(H,20,27)(H,24,25);1H,4H2,2H3/b21-2-;
InChIKeyQLEGRMIXYDHZBR-KGQUPESWSA-N
MW426.52 g/mol
LogP2.96
Rot. Bonds5

About but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid

but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153334) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Namebut-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153334
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namebut-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC#CCC.C/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C19H24N4O4.C4H6/c1-2-21-23-12-14-13(18(26)17(23)19(27)20-11-16(24)25)7-6-8-15(14)22-9-4-3-5-10-22;1-3-4-2/h2,6-8,26H,3-5,9-12H2,1H3,(H,20,27)(H,24,25);1H,4H2,2H3/b21-2-;
InChIKeyQLEGRMIXYDHZBR-KGQUPESWSA-N
XLogP2.96
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177153281
CID 177153281
CID 177153336
CID 177153336
CID 177153339
CID 177153339
CID 177153410
CID 177153410
CID 177153485
CID 177153485
CID 177153594
CID 177153594
CID 177153633
CID 177153633
CID 177153712
CID 177153712
CID 177153765
CID 177153765
CID 177153802
CID 177153802
CID 177153837
CID 177153837
CID 177153925
CID 177153925

Frequently Asked Questions

What is the IUPAC name of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 177153334) is but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid is C#CCC.C/C=N\N1Cc2c(cccc2N2CCCCC2)C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is QLEGRMIXYDHZBR-KGQUPESWSA-N. The full InChI is InChI=1S/C19H24N4O4.C4H6/c1-2-21-23-12-14-13(18(26)17(23)19(27)20-11-16(24)25)7-6-8-15(14)22-9-4-3-5-10-22;1-3-4-2/h2,6-8,26H,3-5,9-12H2,1H3,(H,20,27)(H,24,25);1H,4H2,2H3/b21-2-;.
What are the key properties of but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 426.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).