2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

C35H30N4O7 — CID 145054883

IUPAC2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESC/C=C(\C=C(/N)c1cc(C(=O)O)cc(C2C=C(c3oc(N(c4ccccc4)c4ccccc4)c4c3OCCO4)C=CN2)n1)C(=O)O
InChIInChI=1S/C35H30N4O7/c1-2-21(34(40)41)17-26(36)27-19-23(35(42)43)20-29(38-27)28-18-22(13-14-37-28)30-31-32(45-16-15-44-31)33(46-30)39(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-14,17-20,28,37H,15-16,36H2,1H3,(H,40,41)(H,42,43)/b21-2+,26-17-
InChIKeyHKLVHROCKCCGMF-LCJGEEPTSA-N
MW618.65 g/mol
LogP6.19
Rot. Bonds9

About 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (PubChem CID 145054883) has the molecular formula C35H30N4O7 and a molecular weight of 618.65 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
PubChem CID145054883
Molecular FormulaC35H30N4O7
Molecular Weight618.65 g/mol
Exact Mass618.21
IUPAC Name2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
SMILESC/C=C(\C=C(/N)c1cc(C(=O)O)cc(C2C=C(c3oc(N(c4ccccc4)c4ccccc4)c4c3OCCO4)C=CN2)n1)C(=O)O
InChIInChI=1S/C35H30N4O7/c1-2-21(34(40)41)17-26(36)27-19-23(35(42)43)20-29(38-27)28-18-22(13-14-37-28)30-31-32(45-16-15-44-31)33(46-30)39(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-14,17-20,28,37H,15-16,36H2,1H3,(H,40,41)(H,42,43)/b21-2+,26-17-
InChIKeyHKLVHROCKCCGMF-LCJGEEPTSA-N
XLogP6.19
TPSA160.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 145054881
2-(4-carboxy-1,2-dihydropyridin-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
CID 145054866
2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
CID 145054985

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (CID 145054883) is 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is C/C=C(\C=C(/N)c1cc(C(=O)O)cc(C2C=C(c3oc(N(c4ccccc4)c4ccccc4)c4c3OCCO4)C=CN2)n1)C(=O)O.
What is the InChIKey of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
The InChIKey is HKLVHROCKCCGMF-LCJGEEPTSA-N. The full InChI is InChI=1S/C35H30N4O7/c1-2-21(34(40)41)17-26(36)27-19-23(35(42)43)20-29(38-27)28-18-22(13-14-37-28)30-31-32(45-16-15-44-31)33(46-30)39(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-14,17-20,28,37H,15-16,36H2,1H3,(H,40,41)(H,42,43)/b21-2+,26-17-.
What are the key properties of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?
2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 618.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145054883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).