N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide

C28H31N5O4 — CID 135217271

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)COc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-21(16-32)30-26(34)17-37-22-8-6-5-7-9-22)28-29-19(2)27(33(28)31-18)20-10-11-24(35-3)25(15-20)36-4/h5-11,14-15,21H,12-13,16-17H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyWJCOOKMOVRRQDM-OAQYLSRUSA-N
MW501.59 g/mol
LogP3.80
Rot. Bonds8

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide (PubChem CID 135217271) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
PubChem CID135217271
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)COc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-21(16-32)30-26(34)17-37-22-8-6-5-7-9-22)28-29-19(2)27(33(28)31-18)20-10-11-24(35-3)25(15-20)36-4/h5-11,14-15,21H,12-13,16-17H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyWJCOOKMOVRRQDM-OAQYLSRUSA-N
XLogP3.80
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide (CID 135217271) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)COc5ccccc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide?
The InChIKey is WJCOOKMOVRRQDM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-21(16-32)30-26(34)17-37-22-8-6-5-7-9-22)28-29-19(2)27(33(28)31-18)20-10-11-24(35-3)25(15-20)36-4/h5-11,14-15,21H,12-13,16-17H2,1-4H3,(H,30,34)/t21-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide has a molecular weight of 501.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 135217271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).