5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one

C22H25ClN4O2 — CID 71456360

IUPAC5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one
SMILESCOCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIInChI=1S/C22H25ClN4O2/c1-29-13-12-26-11-3-4-18(26)15-27-22(28)21-19(5-2-10-24-21)20(25-27)14-16-6-8-17(23)9-7-16/h2,5-10,18H,3-4,11-15H2,1H3/t18-/m1/s1
InChIKeyYLWRKTVVIPNRDE-GOSISDBHSA-N
MW412.92 g/mol
LogP3.15
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one

5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 71456360) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one
PubChem CID71456360
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one
SMILESCOCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIInChI=1S/C22H25ClN4O2/c1-29-13-12-26-11-3-4-18(26)15-27-22(28)21-19(5-2-10-24-21)20(25-27)14-16-6-8-17(23)9-7-16/h2,5-10,18H,3-4,11-15H2,1H3/t18-/m1/s1
InChIKeyYLWRKTVVIPNRDE-GOSISDBHSA-N
XLogP3.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one (CID 71456360) is 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one is COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one?
The InChIKey is YLWRKTVVIPNRDE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-29-13-12-26-11-3-4-18(26)15-27-22(28)21-19(5-2-10-24-21)20(25-27)14-16-6-8-17(23)9-7-16/h2,5-10,18H,3-4,11-15H2,1H3/t18-/m1/s1.
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one?
5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 412.92 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-7-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 71456360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).