4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile

C57H40N6O6 — CID 156870875

IUPAC4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3c(c2)OC(c2ccnc(N)c2)CC3=O)cc1-c1cc(COc2ccc3c(c2)OC(c2ccnc(N=C(c4ccccc4)c4ccccc4)c2)CC3=O)ccc1C#N
InChIInChI=1S/C57H40N6O6/c58-31-41-13-11-35(33-66-43-15-17-45-49(64)29-51(68-53(45)27-43)39-19-21-61-55(60)25-39)23-47(41)48-24-36(12-14-42(48)32-59)34-67-44-16-18-46-50(65)30-52(69-54(46)28-44)40-20-22-62-56(26-40)63-57(37-7-3-1-4-8-37)38-9-5-2-6-10-38/h1-28,51-52H,29-30,33-34H2,(H2,60,61)
InChIKeyCZMSCYRZKLWATO-UHFFFAOYSA-N
MW904.98 g/mol
LogP11.21
Rot. Bonds12

About 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile

4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile (PubChem CID 156870875) has the molecular formula C57H40N6O6 and a molecular weight of 904.98 g/mol. Its IUPAC name is 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile
PubChem CID156870875
Molecular FormulaC57H40N6O6
Molecular Weight904.98 g/mol
Exact Mass904.30
IUPAC Name4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3c(c2)OC(c2ccnc(N)c2)CC3=O)cc1-c1cc(COc2ccc3c(c2)OC(c2ccnc(N=C(c4ccccc4)c4ccccc4)c2)CC3=O)ccc1C#N
InChIInChI=1S/C57H40N6O6/c58-31-41-13-11-35(33-66-43-15-17-45-49(64)29-51(68-53(45)27-43)39-19-21-61-55(60)25-39)23-47(41)48-24-36(12-14-42(48)32-59)34-67-44-16-18-46-50(65)30-52(69-54(46)28-44)40-20-22-62-56(26-40)63-57(37-7-3-1-4-8-37)38-9-5-2-6-10-38/h1-28,51-52H,29-30,33-34H2,(H2,60,61)
InChIKeyCZMSCYRZKLWATO-UHFFFAOYSA-N
XLogP11.21
TPSA182.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.98
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile?
The IUPAC name of 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile (CID 156870875) is 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile.
What is the SMILES notation for 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile?
The canonical SMILES for 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile is N#Cc1ccc(COc2ccc3c(c2)OC(c2ccnc(N)c2)CC3=O)cc1-c1cc(COc2ccc3c(c2)OC(c2ccnc(N=C(c4ccccc4)c4ccccc4)c2)CC3=O)ccc1C#N.
What is the InChIKey of 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile?
The InChIKey is CZMSCYRZKLWATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6O6/c58-31-41-13-11-35(33-66-43-15-17-45-49(64)29-51(68-53(45)27-43)39-19-21-61-55(60)25-39)23-47(41)48-24-36(12-14-42(48)32-59)34-67-44-16-18-46-50(65)30-52(69-54(46)28-44)40-20-22-62-56(26-40)63-57(37-7-3-1-4-8-37)38-9-5-2-6-10-38/h1-28,51-52H,29-30,33-34H2,(H2,60,61).
What are the key properties of 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile?
4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile has a molecular weight of 904.98 g/mol, XLogP of 11.21, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-amino-4-pyridinyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-[5-[[2-[2-(benzhydrylideneamino)-4-pyridinyl]-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]-2-cyanophenyl]benzonitrile is sourced from PubChem (CID 156870875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).