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

C27H29N5O3 — CID 135217206

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H29N5O3/c1-17-14-22(31-13-12-21(16-31)29-27(33)19-8-6-5-7-9-19)26-28-18(2)25(32(26)30-17)20-10-11-23(34-3)24(15-20)35-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H,29,33)/t21-/m1/s1
InChIKeyMDEXPLFSJLTLJE-OAQYLSRUSA-N
MW471.56 g/mol
LogP4.04
Rot. Bonds6

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

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide (PubChem CID 135217206) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 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]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide
PubChem CID135217206
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H29N5O3/c1-17-14-22(31-13-12-21(16-31)29-27(33)19-8-6-5-7-9-19)26-28-18(2)25(32(26)30-17)20-10-11-23(34-3)24(15-20)35-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H,29,33)/t21-/m1/s1
InChIKeyMDEXPLFSJLTLJE-OAQYLSRUSA-N
XLogP4.04
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.04
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)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide (CID 135217206) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide.
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]benzamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)c5ccccc5)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]benzamide?
The InChIKey is MDEXPLFSJLTLJE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-14-22(31-13-12-21(16-31)29-27(33)19-8-6-5-7-9-19)26-28-18(2)25(32(26)30-17)20-10-11-23(34-3)24(15-20)35-4/h5-11,14-15,21H,12-13,16H2,1-4H3,(H,29,33)/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]benzamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 4.04, 6 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)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 135217206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).