N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C23H29N5O4 — CID 135217195

IUPACN-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc(OC)c1OC
InChIInChI=1S/C23H29N5O4/c1-13-9-18(27-8-7-17(12-27)25-15(3)29)23-24-14(2)21(28(23)26-13)16-10-19(30-4)22(32-6)20(11-16)31-5/h9-11,17H,7-8,12H2,1-6H3,(H,25,29)/t17-/m1/s1
InChIKeyAGBORVNTYJTMRI-QGZVFWFLSA-N
MW439.52 g/mol
LogP2.75
Rot. Bonds6

About N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217195) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217195
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC NameN-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc(OC)c1OC
InChIInChI=1S/C23H29N5O4/c1-13-9-18(27-8-7-17(12-27)25-15(3)29)23-24-14(2)21(28(23)26-13)16-10-19(30-4)22(32-6)20(11-16)31-5/h9-11,17H,7-8,12H2,1-6H3,(H,25,29)/t17-/m1/s1
InChIKeyAGBORVNTYJTMRI-QGZVFWFLSA-N
XLogP2.75
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217195) is N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is COc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc(OC)c1OC.
What is the InChIKey of N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is AGBORVNTYJTMRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-13-9-18(27-8-7-17(12-27)25-15(3)29)23-24-14(2)21(28(23)26-13)16-10-19(30-4)22(32-6)20(11-16)31-5/h9-11,17H,7-8,12H2,1-6H3,(H,25,29)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 439.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).