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

C23H27ClN4O — CID 71461782

IUPAC2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one
SMILESCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIInChI=1S/C23H27ClN4O/c1-2-3-12-27-13-4-5-19(27)16-28-23(29)20-10-11-25-15-21(20)22(26-28)14-17-6-8-18(24)9-7-17/h6-11,15,19H,2-5,12-14,16H2,1H3/t19-/m1/s1
InChIKeyVFIDGXZRONKQBZ-LJQANCHMSA-N
MW410.95 g/mol
LogP4.30
Rot. Bonds7

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

2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one (PubChem CID 71461782) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one
PubChem CID71461782
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one
SMILESCCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIInChI=1S/C23H27ClN4O/c1-2-3-12-27-13-4-5-19(27)16-28-23(29)20-10-11-25-15-21(20)22(26-28)14-17-6-8-18(24)9-7-17/h6-11,15,19H,2-5,12-14,16H2,1H3/t19-/m1/s1
InChIKeyVFIDGXZRONKQBZ-LJQANCHMSA-N
XLogP4.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one (CID 71461782) is 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one.
What is the SMILES notation for 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one is CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O.
What is the InChIKey of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one?
The InChIKey is VFIDGXZRONKQBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-2-3-12-27-13-4-5-19(27)16-28-23(29)20-10-11-25-15-21(20)22(26-28)14-17-6-8-18(24)9-7-17/h6-11,15,19H,2-5,12-14,16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one?
2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one has a molecular weight of 410.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 71461782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).