N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

C21H25N5O3 — CID 135217226

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)ccnn23)cc1OC
InChIInChI=1S/C21H25N5O3/c1-13-20(15-5-6-18(28-3)19(11-15)29-4)26-21(23-13)17(7-9-22-26)25-10-8-16(12-25)24-14(2)27/h5-7,9,11,16H,8,10,12H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyOGNCVDCZXXFLIH-MRXNPFEDSA-N
MW395.46 g/mol
LogP2.44
Rot. Bonds5

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (PubChem CID 135217226) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
PubChem CID135217226
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)ccnn23)cc1OC
InChIInChI=1S/C21H25N5O3/c1-13-20(15-5-6-18(28-3)19(11-15)29-4)26-21(23-13)17(7-9-22-26)25-10-8-16(12-25)24-14(2)27/h5-7,9,11,16H,8,10,12H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyOGNCVDCZXXFLIH-MRXNPFEDSA-N
XLogP2.44
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide (CID 135217226) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)ccnn23)cc1OC.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is OGNCVDCZXXFLIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-20(15-5-6-18(28-3)19(11-15)29-4)26-21(23-13)17(7-9-22-26)25-10-8-16(12-25)24-14(2)27/h5-7,9,11,16H,8,10,12H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 135217226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).