acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid

C25H25N5O4 — CID 177153594

IUPACacetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC#C.C/C=N\N1Cc2cc(C(=C/N)/C=N/c3ccccc3)ccc2C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C23H23N5O4.C2H2/c1-2-27-28-14-16-10-15(17(11-24)12-25-18-6-4-3-5-7-18)8-9-19(16)22(31)21(28)23(32)26-13-20(29)30;1-2/h2-12,31H,13-14,24H2,1H3,(H,26,32)(H,29,30);1-2H/b17-11+,25-12+,27-2-;
InChIKeyOPSUCMJQPBYERV-RTUNVVJVSA-N
MW459.51 g/mol
LogP2.89
Rot. Bonds7

About acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid

acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153594) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Nameacetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153594
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Nameacetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC#C.C/C=N\N1Cc2cc(C(=C/N)/C=N/c3ccccc3)ccc2C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C23H23N5O4.C2H2/c1-2-27-28-14-16-10-15(17(11-24)12-25-18-6-4-3-5-7-18)8-9-19(16)22(31)21(28)23(32)26-13-20(29)30;1-2/h2-12,31H,13-14,24H2,1H3,(H,26,32)(H,29,30);1-2H/b17-11+,25-12+,27-2-;
InChIKeyOPSUCMJQPBYERV-RTUNVVJVSA-N
XLogP2.89
TPSA140.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 177153594) is acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid is C#C.C/C=N\N1Cc2cc(C(=C/N)/C=N/c3ccccc3)ccc2C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is OPSUCMJQPBYERV-RTUNVVJVSA-N. The full InChI is InChI=1S/C23H23N5O4.C2H2/c1-2-27-28-14-16-10-15(17(11-24)12-25-18-6-4-3-5-7-18)8-9-19(16)22(31)21(28)23(32)26-13-20(29)30;1-2/h2-12,31H,13-14,24H2,1H3,(H,26,32)(H,29,30);1-2H/b17-11+,25-12+,27-2-;.
What are the key properties of acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 459.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[[7-[(Z)-1-amino-3-phenyliminoprop-1-en-2-yl]-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).