ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate

C30H36FN3O4 — CID 54447952

IUPACethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
SMILESCCOC(=O)CC1Cc2cc(CN(C)C)c(OCCC/N=c3\ccccn3O)cc2Cc2cc(F)ccc21
InChIInChI=1S/C30H36FN3O4/c1-4-37-30(35)19-24-14-21-16-25(20-33(2)3)28(18-22(21)15-23-17-26(31)9-10-27(23)24)38-13-7-11-32-29-8-5-6-12-34(29)36/h5-6,8-10,12,16-18,24,36H,4,7,11,13-15,19-20H2,1-3H3/b32-29+
InChIKeyZDTCSLKEZXOPGS-UUDCSCGESA-N
MW521.63 g/mol
LogP4.48
Rot. Bonds10

About ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate

ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate (PubChem CID 54447952) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
PubChem CID54447952
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Nameethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate
SMILESCCOC(=O)CC1Cc2cc(CN(C)C)c(OCCC/N=c3\ccccn3O)cc2Cc2cc(F)ccc21
InChIInChI=1S/C30H36FN3O4/c1-4-37-30(35)19-24-14-21-16-25(20-33(2)3)28(18-22(21)15-23-17-26(31)9-10-27(23)24)38-13-7-11-32-29-8-5-6-12-34(29)36/h5-6,8-10,12,16-18,24,36H,4,7,11,13-15,19-20H2,1-3H3/b32-29+
InChIKeyZDTCSLKEZXOPGS-UUDCSCGESA-N
XLogP4.48
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.48
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-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
The IUPAC name of ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate (CID 54447952) is ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate.
What is the SMILES notation for ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
The canonical SMILES for ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate is CCOC(=O)CC1Cc2cc(CN(C)C)c(OCCC/N=c3\ccccn3O)cc2Cc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
The InChIKey is ZDTCSLKEZXOPGS-UUDCSCGESA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-4-37-30(35)19-24-14-21-16-25(20-33(2)3)28(18-22(21)15-23-17-26(31)9-10-27(23)24)38-13-7-11-32-29-8-5-6-12-34(29)36/h5-6,8-10,12,16-18,24,36H,4,7,11,13-15,19-20H2,1-3H3/b32-29+.
What are the key properties of ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate?
ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate has a molecular weight of 521.63 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[13-[(dimethylamino)methyl]-5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]acetate is sourced from PubChem (CID 54447952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).