3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one

C29H31FN4O2 — CID 140762369

IUPAC3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one
SMILESCc1cc(F)cc(-c2cnc3cc(C)n(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H31FN4O2/c1-18-10-20(13-21(30)11-18)25-15-32-27-12-19(2)34(23-7-4-8-24(35)14-23)29(36)28(27)26(25)17-33(3)16-22-6-5-9-31-22/h4,7-8,10-15,22,31,35H,5-6,9,16-17H2,1-3H3/t22-/m0/s1
InChIKeyPJRAFQNKBOZBAC-QFIPXVFZSA-N
MW486.59 g/mol
LogP4.70
Rot. Bonds6

About 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one

3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one (PubChem CID 140762369) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one
PubChem CID140762369
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one
SMILESCc1cc(F)cc(-c2cnc3cc(C)n(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H31FN4O2/c1-18-10-20(13-21(30)11-18)25-15-32-27-12-19(2)34(23-7-4-8-24(35)14-23)29(36)28(27)26(25)17-33(3)16-22-6-5-9-31-22/h4,7-8,10-15,22,31,35H,5-6,9,16-17H2,1-3H3/t22-/m0/s1
InChIKeyPJRAFQNKBOZBAC-QFIPXVFZSA-N
XLogP4.70
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one
CID 140762361
6-(3,5-dimethylphenyl)-3-[3-hydroxy-5-(trifluoromethyl)phenyl]-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 162645609
3-(3-fluoro-5-methylphenyl)-N-methyl-6-pyrimidin-5-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443615
3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443725
3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443616
3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443369
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-(morpholin-3-ylmethyl)quinoline-4-carboxamide
CID 137443326
6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443335
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 61412988
3-[methyl(pyrrolidin-2-ylmethyl)amino]phenol
CID 84674469
3-(3,5-dimethylphenyl)-6-(5-fluoro-6-methyl-2-pyridinyl)-4-(3-piperidin-2-ylpropyl)quinolin-7-ol
CID 143661132
N-methyl-1-piperidin-2-yl-N-(pyrimidin-4-ylmethyl)methanamine
CID 106622951

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one (CID 140762369) is 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one is Cc1cc(F)cc(-c2cnc3cc(C)n(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one?
The InChIKey is PJRAFQNKBOZBAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-18-10-20(13-21(30)11-18)25-15-32-27-12-19(2)34(23-7-4-8-24(35)14-23)29(36)28(27)26(25)17-33(3)16-22-6-5-9-31-22/h4,7-8,10-15,22,31,35H,5-6,9,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one?
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one has a molecular weight of 486.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-7-methyl-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-1,6-naphthyridin-5-one is sourced from PubChem (CID 140762369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).