3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one

C28H31N5O2 — CID 140762361

IUPAC3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one
SMILESCc1cc(C)cc(-c2cnc3cnn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H31N5O2/c1-18-10-19(2)12-20(11-18)24-14-30-26-15-31-33(22-7-4-8-23(34)13-22)28(35)27(26)25(24)17-32(3)16-21-6-5-9-29-21/h4,7-8,10-15,21,29,34H,5-6,9,16-17H2,1-3H3/t21-/m0/s1
InChIKeyFIKPLEFVDFQLFC-NRFANRHFSA-N
MW469.59 g/mol
LogP3.95
Rot. Bonds6

About 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one

3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one (PubChem CID 140762361) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one
PubChem CID140762361
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one
SMILESCc1cc(C)cc(-c2cnc3cnn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C28H31N5O2/c1-18-10-19(2)12-20(11-18)24-14-30-26-15-31-33(22-7-4-8-23(34)13-22)28(35)27(26)25(24)17-32(3)16-21-6-5-9-29-21/h4,7-8,10-15,21,29,34H,5-6,9,16-17H2,1-3H3/t21-/m0/s1
InChIKeyFIKPLEFVDFQLFC-NRFANRHFSA-N
XLogP3.95
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[methyl(pyrrolidin-2-ylmethyl)amino]phenol
CID 84674469
3-(3-fluoro-5-methylphenyl)-N-methyl-6-pyrimidin-5-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443615
3-[4-(pyrrolidin-2-ylmethyl)pyrazol-1-yl]phenol
CID 115054088
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
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512035
3-(3-chloro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
CID 140762547
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-1-piperidin-2-ylmethanamine
CID 102550778
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119512036

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 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) is 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one is Cc1cc(C)cc(-c2cnc3cnn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one?
The InChIKey is FIKPLEFVDFQLFC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-18-10-19(2)12-20(11-18)24-14-30-26-15-31-33(22-7-4-8-23(34)13-22)28(35)27(26)25(24)17-32(3)16-21-6-5-9-29-21/h4,7-8,10-15,21,29,34H,5-6,9,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one?
3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one has a molecular weight of 469.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-6-(3-hydroxyphenyl)-4-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 140762361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).