3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one

C29H34N4O2 — CID 20892082

IUPAC3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CC(C)CC(C)C4)c(=O)c32)c(C)c1
InChIInChI=1S/C29H34N4O2/c1-18-11-21(4)25(22(5)12-18)16-32-26-9-7-6-8-23(26)24-13-30-33(29(35)28(24)32)17-27(34)31-14-19(2)10-20(3)15-31/h6-9,11-13,19-20H,10,14-17H2,1-5H3
InChIKeyJJKPCFXSIIDWDP-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.83
Rot. Bonds4

About 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one

3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one (PubChem CID 20892082) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one
PubChem CID20892082
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CC(C)CC(C)C4)c(=O)c32)c(C)c1
InChIInChI=1S/C29H34N4O2/c1-18-11-21(4)25(22(5)12-18)16-32-26-9-7-6-8-23(26)24-13-30-33(29(35)28(24)32)17-27(34)31-14-19(2)10-20(3)15-31/h6-9,11-13,19-20H,10,14-17H2,1-5H3
InChIKeyJJKPCFXSIIDWDP-UHFFFAOYSA-N
XLogP4.83
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one (CID 20892082) is 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one is Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N4CC(C)CC(C)C4)c(=O)c32)c(C)c1.
What is the InChIKey of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one?
The InChIKey is JJKPCFXSIIDWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-18-11-21(4)25(22(5)12-18)16-32-26-9-7-6-8-23(26)24-13-30-33(29(35)28(24)32)17-27(34)31-14-19(2)10-20(3)15-31/h6-9,11-13,19-20H,10,14-17H2,1-5H3.
What are the key properties of 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one?
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one has a molecular weight of 470.62 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 20892082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).