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

C29H34N2O5 — CID 54537881

IUPACethyl 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
SMILESCCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/cc(OCC)ccn3O)cc2Cc2ccccc21
InChIInChI=1S/C29H34N2O5/c1-3-34-26-12-14-31(33)28(20-26)30-13-7-15-36-25-11-10-21-16-24(19-29(32)35-4-2)27-9-6-5-8-22(27)17-23(21)18-25/h5-6,8-12,14,18,20,24,33H,3-4,7,13,15-17,19H2,1-2H3/b30-28-/t24-/m0/s1
InChIKeyIIGVPGLZTAVABY-LKIAPMPTSA-N
MW490.60 g/mol
LogP4.68
Rot. Bonds10

About 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

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 (PubChem CID 54537881) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID54537881
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Nameethyl 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
SMILESCCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/cc(OCC)ccn3O)cc2Cc2ccccc21
InChIInChI=1S/C29H34N2O5/c1-3-34-26-12-14-31(33)28(20-26)30-13-7-15-36-25-11-10-21-16-24(19-29(32)35-4-2)27-9-6-5-8-22(27)17-23(21)18-25/h5-6,8-12,14,18,20,24,33H,3-4,7,13,15-17,19H2,1-2H3/b30-28-/t24-/m0/s1
InChIKeyIIGVPGLZTAVABY-LKIAPMPTSA-N
XLogP4.68
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 54315824
2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 18518291
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
methyl 2-[(4S)-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
CID 59886960
(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
CID 59912193
butyl 2-(9,10-dihydroanthracen-9-yl)acetate
CID 162412897
2-[(9S)-14-[3-[[4-(dimethylamino)-2-pyridinyl]amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 20592615
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
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
ethyl 2-[(1R,3S)-3-amino-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 129387633
2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;ethyl 2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 161473981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/cc(OCC)ccn3O)cc2Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is IIGVPGLZTAVABY-LKIAPMPTSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-3-34-26-12-14-31(33)28(20-26)30-13-7-15-36-25-11-10-21-16-24(19-29(32)35-4-2)27-9-6-5-8-22(27)17-23(21)18-25/h5-6,8-12,14,18,20,24,33H,3-4,7,13,15-17,19H2,1-2H3/b30-28-/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.60 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54537881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).