1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

C17H26ClN5O2 — CID 90232084

IUPAC1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nnc(Cl)cc21
InChIInChI=1S/C17H26ClN5O2/c1-11-7-22(12(6-19-11)9-25-4)8-15(24)23-10-17(2,3)16-13(23)5-14(18)20-21-16/h5,11-12,19H,6-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyDEZXRKQOFXEUAK-VXGBXAGGSA-N
MW367.88 g/mol
LogP1.06
Rot. Bonds4

About 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone

1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232084) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID90232084
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Name1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nnc(Cl)cc21
InChIInChI=1S/C17H26ClN5O2/c1-11-7-22(12(6-19-11)9-25-4)8-15(24)23-10-17(2,3)16-13(23)5-14(18)20-21-16/h5,11-12,19H,6-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyDEZXRKQOFXEUAK-VXGBXAGGSA-N
XLogP1.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 90232084) is 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2nnc(Cl)cc21.
What is the InChIKey of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is DEZXRKQOFXEUAK-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H26ClN5O2/c1-11-7-22(12(6-19-11)9-25-4)8-15(24)23-10-17(2,3)16-13(23)5-14(18)20-21-16/h5,11-12,19H,6-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 367.88 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).