5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one

C22H23N5O2 — CID 129324152

IUPAC5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one
SMILESO=C(c1cncc2ccccc12)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1
InChIInChI=1S/C22H23N5O2/c28-21-11-18(25-9-4-10-25)13-24-27(21)17-6-3-8-26(15-17)22(29)20-14-23-12-16-5-1-2-7-19(16)20/h1-2,5,7,11-14,17H,3-4,6,8-10,15H2/t17-/m0/s1
InChIKeyJIXSLQXLRLCGKT-KRWDZBQOSA-N
MW389.46 g/mol
LogP2.48
Rot. Bonds3

About 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one

5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one (PubChem CID 129324152) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one
PubChem CID129324152
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one
SMILESO=C(c1cncc2ccccc12)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1
InChIInChI=1S/C22H23N5O2/c28-21-11-18(25-9-4-10-25)13-24-27(21)17-6-3-8-26(15-17)22(29)20-14-23-12-16-5-1-2-7-19(16)20/h1-2,5,7,11-14,17H,3-4,6,8-10,15H2/t17-/m0/s1
InChIKeyJIXSLQXLRLCGKT-KRWDZBQOSA-N
XLogP2.48
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 128974403
2-[(3S)-3-[4-(azetidin-1-yl)-6-oxopyridazin-1-yl]piperidine-1-carbonyl]benzonitrile
CID 129323756
5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129323859
5-(azetidin-1-yl)-2-[(3S)-1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 129325110
5-(azetidin-1-yl)-2-[1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 128974471
5-(azetidin-1-yl)-2-[(3S)-1-(5-bromopyridine-2-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129324991
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128987682
5-(azetidin-1-yl)-2-[1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 128970455
2-[(3R)-1-(4-chloro-3-methylbenzoyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129324382
2-[(3R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129325104
1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 120515002
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]pyridazin-3-one
CID 129323569

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The IUPAC name of 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one (CID 129324152) is 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The canonical SMILES for 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one is O=C(c1cncc2ccccc12)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1.
What is the InChIKey of 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The InChIKey is JIXSLQXLRLCGKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-21-11-18(25-9-4-10-25)13-24-27(21)17-6-3-8-26(15-17)22(29)20-14-23-12-16-5-1-2-7-19(16)20/h1-2,5,7,11-14,17H,3-4,6,8-10,15H2/t17-/m0/s1.
What are the key properties of 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one has a molecular weight of 389.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[(3S)-1-(isoquinoline-4-carbonyl)piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129324152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).