6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one

C25H32N4O2 — CID 92701714

IUPAC6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C25H32N4O2/c1-17-10-8-11-18(2)28(17)23(30)14-9-15-27-19(3)22-16-26-29(21-12-6-5-7-13-21)25(31)24(22)20(27)4/h5-7,12-13,16-18H,8-11,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyHRLGHUQBHVXDPO-ROUUACIJSA-N
MW420.56 g/mol
LogP4.37
Rot. Bonds5

About 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one

6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 92701714) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID92701714
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C25H32N4O2/c1-17-10-8-11-18(2)28(17)23(30)14-9-15-27-19(3)22-16-26-29(21-12-6-5-7-13-21)25(31)24(22)20(27)4/h5-7,12-13,16-18H,8-11,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyHRLGHUQBHVXDPO-ROUUACIJSA-N
XLogP4.37
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one (CID 92701714) is 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one is Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is HRLGHUQBHVXDPO-ROUUACIJSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17-10-8-11-18(2)28(17)23(30)14-9-15-27-19(3)22-16-26-29(21-12-6-5-7-13-21)25(31)24(22)20(27)4/h5-7,12-13,16-18H,8-11,14-15H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 420.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 92701714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).