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

C26H35N5O3 — CID 135217295

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC)c(OC)c4)c(C)nc23)C1
InChIInChI=1S/C26H35N5O3/c1-6-7-8-9-24(32)28-20-12-13-30(16-20)21-14-17(2)29-31-25(18(3)27-26(21)31)19-10-11-22(33-4)23(15-19)34-5/h10-11,14-15,20H,6-9,12-13,16H2,1-5H3,(H,28,32)/t20-/m1/s1
InChIKeyYKNCMLXMCWXKLK-HXUWFJFHSA-N
MW465.60 g/mol
LogP4.31
Rot. Bonds9

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

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide (PubChem CID 135217295) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 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]hexanamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide
PubChem CID135217295
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC)c(OC)c4)c(C)nc23)C1
InChIInChI=1S/C26H35N5O3/c1-6-7-8-9-24(32)28-20-12-13-30(16-20)21-14-17(2)29-31-25(18(3)27-26(21)31)19-10-11-22(33-4)23(15-19)34-5/h10-11,14-15,20H,6-9,12-13,16H2,1-5H3,(H,28,32)/t20-/m1/s1
InChIKeyYKNCMLXMCWXKLK-HXUWFJFHSA-N
XLogP4.31
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]hexanamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide (CID 135217295) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide.
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]hexanamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide is CCCCCC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC)c(OC)c4)c(C)nc23)C1.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide?
The InChIKey is YKNCMLXMCWXKLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-6-7-8-9-24(32)28-20-12-13-30(16-20)21-14-17(2)29-31-25(18(3)27-26(21)31)19-10-11-22(33-4)23(15-19)34-5/h10-11,14-15,20H,6-9,12-13,16H2,1-5H3,(H,28,32)/t20-/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]hexanamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide has a molecular weight of 465.60 g/mol, XLogP of 4.31, 9 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]hexanamide is sourced from PubChem (CID 135217295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).