2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid

C25H24N2O4 — CID 90766832

IUPAC2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid
SMILESO=C(O)CC1=Cc2ccc(OCCC/N=c3\ccccn3O)cc2Cc2ccccc21
InChIInChI=1S/C25H24N2O4/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)31-13-5-11-26-24-8-3-4-12-27(24)30/h1-4,6-10,12,14,16,30H,5,11,13,15,17H2,(H,28,29)/b26-24+
InChIKeyCDIGRBUIAMICRJ-SHHOIMCASA-N
MW416.48 g/mol
LogP4.01
Rot. Bonds7

About 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid

2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid (PubChem CID 90766832) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid.

Molecular Properties

Compound Name2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid
PubChem CID90766832
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid
SMILESO=C(O)CC1=Cc2ccc(OCCC/N=c3\ccccn3O)cc2Cc2ccccc21
InChIInChI=1S/C25H24N2O4/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)31-13-5-11-26-24-8-3-4-12-27(24)30/h1-4,6-10,12,14,16,30H,5,11,13,15,17H2,(H,28,29)/b26-24+
InChIKeyCDIGRBUIAMICRJ-SHHOIMCASA-N
XLogP4.01
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 91423593
ethyl 2-[(9S)-14-[3-[(4-ethoxy-1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54537881
methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
CID 10576726
N-[3-[4-[2-(1-ethylcyclopentyl)ethyl]phenoxy]propyl]-1-hydroxypyridin-2-imine
CID 22978435
ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate
CID 59904091
5-[6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]pentanoic acid
CID 58439105
4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
CID 155221904
3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
CID 23121487
2-(9H-thioxanthen-2-yloxy)acetic acid
CID 174842344
ethyl 2-(5-cyano-14-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)acetate
CID 140704607
9H-fluorene;propanoic acid
CID 67831567
1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine
CID 23035480

Frequently Asked Questions

What is the IUPAC name of 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid?
The IUPAC name of 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid (CID 90766832) is 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid.
What is the SMILES notation for 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid?
The canonical SMILES for 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid is O=C(O)CC1=Cc2ccc(OCCC/N=c3\ccccn3O)cc2Cc2ccccc21.
What is the InChIKey of 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid?
The InChIKey is CDIGRBUIAMICRJ-SHHOIMCASA-N. The full InChI is InChI=1S/C25H24N2O4/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)31-13-5-11-26-24-8-3-4-12-27(24)30/h1-4,6-10,12,14,16,30H,5,11,13,15,17H2,(H,28,29)/b26-24+.
What are the key properties of 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid?
2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid is sourced from PubChem (CID 90766832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).