[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone

C20H21N3O3 — CID 71451555

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone
SMILESCOc1ccc(-c2c(C(=O)N3CCC[C@H]3CO)cc3cccnn23)cc1
InChIInChI=1S/C20H21N3O3/c1-26-17-8-6-14(7-9-17)19-18(12-15-4-2-10-21-23(15)19)20(25)22-11-3-5-16(22)13-24/h2,4,6-10,12,16,24H,3,5,11,13H2,1H3/t16-/m0/s1
InChIKeyDGAOYSRDESZCLV-INIZCTEOSA-N
MW351.41 g/mol
LogP2.61
Rot. Bonds4

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone (PubChem CID 71451555) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone
PubChem CID71451555
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone
SMILESCOc1ccc(-c2c(C(=O)N3CCC[C@H]3CO)cc3cccnn23)cc1
InChIInChI=1S/C20H21N3O3/c1-26-17-8-6-14(7-9-17)19-18(12-15-4-2-10-21-23(15)19)20(25)22-11-3-5-16(22)13-24/h2,4,6-10,12,16,24H,3,5,11,13H2,1H3/t16-/m0/s1
InChIKeyDGAOYSRDESZCLV-INIZCTEOSA-N
XLogP2.61
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone (CID 71451555) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone is COc1ccc(-c2c(C(=O)N3CCC[C@H]3CO)cc3cccnn23)cc1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone?
The InChIKey is DGAOYSRDESZCLV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-26-17-8-6-14(7-9-17)19-18(12-15-4-2-10-21-23(15)19)20(25)22-11-3-5-16(22)13-24/h2,4,6-10,12,16,24H,3,5,11,13H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[7-(4-methoxyphenyl)pyrrolo[1,2-b]pyridazin-6-yl]methanone is sourced from PubChem (CID 71451555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).