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]acetic acid

C28H32FN3O4 — CID 18518362

IUPAC2-[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]acetic acid
SMILESCN(C)Cc1cc2c(cc1OCCC/N=c1\ccccn1O)Cc1cc(F)ccc1C(CC(=O)O)C2
InChIInChI=1S/C28H32FN3O4/c1-31(2)18-23-14-19-12-22(17-28(33)34)25-8-7-24(29)15-21(25)13-20(19)16-26(23)36-11-5-9-30-27-6-3-4-10-32(27)35/h3-4,6-8,10,14-16,22,35H,5,9,11-13,17-18H2,1-2H3,(H,33,34)/b30-27+
InChIKeyHVYMJDPSHSTIAJ-KDJFERLWSA-N
MW493.58 g/mol
LogP4.00
Rot. Bonds9

About 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]acetic acid

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]acetic acid (PubChem CID 18518362) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID18518362
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name2-[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]acetic acid
SMILESCN(C)Cc1cc2c(cc1OCCC/N=c1\ccccn1O)Cc1cc(F)ccc1C(CC(=O)O)C2
InChIInChI=1S/C28H32FN3O4/c1-31(2)18-23-14-19-12-22(17-28(33)34)25-8-7-24(29)15-21(25)13-20(19)16-26(23)36-11-5-9-30-27-6-3-4-10-32(27)35/h3-4,6-8,10,14-16,22,35H,5,9,11-13,17-18H2,1-2H3,(H,33,34)/b30-27+
InChIKeyHVYMJDPSHSTIAJ-KDJFERLWSA-N
XLogP4.00
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 18518362) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is CN(C)Cc1cc2c(cc1OCCC/N=c1\ccccn1O)Cc1cc(F)ccc1C(CC(=O)O)C2.
What is the InChIKey of 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]acetic acid?
The InChIKey is HVYMJDPSHSTIAJ-KDJFERLWSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-31(2)18-23-14-19-12-22(17-28(33)34)25-8-7-24(29)15-21(25)13-20(19)16-26(23)36-11-5-9-30-27-6-3-4-10-32(27)35/h3-4,6-8,10,14-16,22,35H,5,9,11-13,17-18H2,1-2H3,(H,33,34)/b30-27+.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 493.58 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 18518362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).