6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid

C34H42FN5O2 — CID 174303932

IUPAC6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid
SMILESC=C(c1ccc2c(n1)C(C)(C)CCN2C1=CCC=C(C)C(F)=C1)N1CCN(c2ccc(C)c(C(=O)O)n2)CC1(C)CC
InChIInChI=1S/C34H42FN5O2/c1-8-34(7)21-38(29-15-12-23(3)30(37-29)32(41)42)18-19-40(34)24(4)27-13-14-28-31(36-27)33(5,6)16-17-39(28)25-11-9-10-22(2)26(35)20-25/h10-15,20H,4,8-9,16-19,21H2,1-3,5-7H3,(H,41,42)
InChIKeyARJNVIKEYNDUSF-UHFFFAOYSA-N
MW571.74 g/mol
LogP7.02
Rot. Bonds6

About 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid

6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 174303932) has the molecular formula C34H42FN5O2 and a molecular weight of 571.74 g/mol. Its IUPAC name is 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID174303932
Molecular FormulaC34H42FN5O2
Molecular Weight571.74 g/mol
Exact Mass571.33
IUPAC Name6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid
SMILESC=C(c1ccc2c(n1)C(C)(C)CCN2C1=CCC=C(C)C(F)=C1)N1CCN(c2ccc(C)c(C(=O)O)n2)CC1(C)CC
InChIInChI=1S/C34H42FN5O2/c1-8-34(7)21-38(29-15-12-23(3)30(37-29)32(41)42)18-19-40(34)24(4)27-13-14-28-31(36-27)33(5,6)16-17-39(28)25-11-9-10-22(2)26(35)20-25/h10-15,20H,4,8-9,16-19,21H2,1-3,5-7H3,(H,41,42)
InChIKeyARJNVIKEYNDUSF-UHFFFAOYSA-N
XLogP7.02
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid (CID 174303932) is 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid is C=C(c1ccc2c(n1)C(C)(C)CCN2C1=CCC=C(C)C(F)=C1)N1CCN(c2ccc(C)c(C(=O)O)n2)CC1(C)CC.
What is the InChIKey of 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is ARJNVIKEYNDUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O2/c1-8-34(7)21-38(29-15-12-23(3)30(37-29)32(41)42)18-19-40(34)24(4)27-13-14-28-31(36-27)33(5,6)16-17-39(28)25-11-9-10-22(2)26(35)20-25/h10-15,20H,4,8-9,16-19,21H2,1-3,5-7H3,(H,41,42).
What are the key properties of 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid?
6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 571.74 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-4-[1-[5-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-8,8-dimethyl-6,7-dihydro-1,5-naphthyridin-2-yl]ethenyl]-3-methylpiperazin-1-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 174303932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).