(3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

C22H22N6O — CID 155503187

IUPAC(3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCn1ccnc1-c1ccc(N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)nn1
InChIInChI=1S/C22H22N6O/c1-27-11-10-23-22(27)19-8-9-21(26-25-19)28-13-16(20(29)14-28)12-17-7-6-15-4-2-3-5-18(15)24-17/h2-11,16,20,29H,12-14H2,1H3/t16-,20-/m1/s1
InChIKeyHHIKXILVVDLJLC-OXQOHEQNSA-N
MW386.46 g/mol
LogP2.47
Rot. Bonds4

About (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 155503187) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID155503187
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name(3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCn1ccnc1-c1ccc(N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)nn1
InChIInChI=1S/C22H22N6O/c1-27-11-10-23-22(27)19-8-9-21(26-25-19)28-13-16(20(29)14-28)12-17-7-6-15-4-2-3-5-18(15)24-17/h2-11,16,20,29H,12-14H2,1H3/t16-,20-/m1/s1
InChIKeyHHIKXILVVDLJLC-OXQOHEQNSA-N
XLogP2.47
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol with MolForge

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Related Compounds

Pf-04217903
CID 17754438
2-[4-[3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 59341978
2-[4-[3-[1-(5,7-Difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 141456400
7-[2-(1-Imidazolyl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455594
US10399985, Example 18
CID 118278162
US10399985, Example 15
CID 118278198
2-[4-[8-Fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]pyrazol-1-yl]ethanol
CID 122179432
2-[4-[3-[1-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 137636295
1-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]pyrrolidin-3-ol
CID 59341800
2-methyl-1-[4-(3-quinolin-6-ylmethyl-3H-[1,2,3]triazolo[4,5-b]pyrazin-5-yl)-pyrazol-1-yl]-propan-2-ol
CID 59341845
4-[2-Methyl-3-[1-(quinolin-2-ylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71139236
US10214537, Example 135
CID 132210051

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (CID 155503187) is (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is Cn1ccnc1-c1ccc(N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)nn1.
What is the InChIKey of (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is HHIKXILVVDLJLC-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H22N6O/c1-27-11-10-23-22(27)19-8-9-21(26-25-19)28-13-16(20(29)14-28)12-17-7-6-15-4-2-3-5-18(15)24-17/h2-11,16,20,29H,12-14H2,1H3/t16-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 386.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155503187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).