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

C22H25ClN4O2 — CID 71452871

IUPAC4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
SMILESCOCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIInChI=1S/C22H25ClN4O2/c1-29-12-11-26-10-2-3-18(26)15-27-22(28)19-8-9-24-14-20(19)21(25-27)13-16-4-6-17(23)7-5-16/h4-9,14,18H,2-3,10-13,15H2,1H3/t18-/m1/s1
InChIKeyREXDQAIKTDDWAC-GOSISDBHSA-N
MW412.92 g/mol
LogP3.15
Rot. Bonds7

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

4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one (PubChem CID 71452871) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
PubChem CID71452871
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
SMILESCOCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIInChI=1S/C22H25ClN4O2/c1-29-12-11-26-10-2-3-18(26)15-27-22(28)19-8-9-24-14-20(19)21(25-27)13-16-4-6-17(23)7-5-16/h4-9,14,18H,2-3,10-13,15H2,1H3/t18-/m1/s1
InChIKeyREXDQAIKTDDWAC-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 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one (CID 71452871) is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one is COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
The InChIKey is REXDQAIKTDDWAC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-29-12-11-26-10-2-3-18(26)15-27-22(28)19-8-9-24-14-20(19)21(25-27)13-16-4-6-17(23)7-5-16/h4-9,14,18H,2-3,10-13,15H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-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 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 71452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).