4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one

C25H27ClN6O3 — CID 24957339

IUPAC4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
SMILESCOCc1noc(CCN2CCC[C@@H]2Cn2nc(Cc3ccc(Cl)cc3)c3cnccc3c2=O)n1
InChIInChI=1S/C25H27ClN6O3/c1-34-16-23-28-24(35-30-23)9-12-31-11-2-3-19(31)15-32-25(33)20-8-10-27-14-21(20)22(29-32)13-17-4-6-18(26)7-5-17/h4-8,10,14,19H,2-3,9,11-13,15-16H2,1H3/t19-/m1/s1
InChIKeyVAQXQDOONVLQOZ-LJQANCHMSA-N
MW494.98 g/mol
LogP3.27
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one

4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one (PubChem CID 24957339) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
PubChem CID24957339
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one
SMILESCOCc1noc(CCN2CCC[C@@H]2Cn2nc(Cc3ccc(Cl)cc3)c3cnccc3c2=O)n1
InChIInChI=1S/C25H27ClN6O3/c1-34-16-23-28-24(35-30-23)9-12-31-11-2-3-19(31)15-32-25(33)20-8-10-27-14-21(20)22(29-32)13-17-4-6-18(26)7-5-17/h4-8,10,14,19H,2-3,9,11-13,15-16H2,1H3/t19-/m1/s1
InChIKeyVAQXQDOONVLQOZ-LJQANCHMSA-N
XLogP3.27
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one (CID 24957339) is 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]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-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one is COCc1noc(CCN2CCC[C@@H]2Cn2nc(Cc3ccc(Cl)cc3)c3cnccc3c2=O)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
The InChIKey is VAQXQDOONVLQOZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-34-16-23-28-24(35-30-23)9-12-31-11-2-3-19(31)15-32-25(33)20-8-10-27-14-21(20)22(29-32)13-17-4-6-18(26)7-5-17/h4-8,10,14,19H,2-3,9,11-13,15-16H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one has a molecular weight of 494.98 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidin-2-yl]methyl]pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 24957339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).