4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one

C24H28ClN5O2S — CID 168964101

IUPAC4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc3cccnc3c2)CC1
InChIInChI=1S/C24H28ClN5O2S/c25-23-22(27-14-17-3-2-12-32-16-17)15-28-30(24(23)31)19-7-10-29(11-8-19)33-20-6-5-18-4-1-9-26-21(18)13-20/h1,4-6,9,13,15,17,19,27H,2-3,7-8,10-12,14,16H2
InChIKeyBDQSJLDETJPFMA-UHFFFAOYSA-N
MW486.04 g/mol
LogP4.63
Rot. Bonds6

About 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one

4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one (PubChem CID 168964101) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
PubChem CID168964101
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC Name4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc3cccnc3c2)CC1
InChIInChI=1S/C24H28ClN5O2S/c25-23-22(27-14-17-3-2-12-32-16-17)15-28-30(24(23)31)19-7-10-29(11-8-19)33-20-6-5-18-4-1-9-26-21(18)13-20/h1,4-6,9,13,15,17,19,27H,2-3,7-8,10-12,14,16H2
InChIKeyBDQSJLDETJPFMA-UHFFFAOYSA-N
XLogP4.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one (CID 168964101) is 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(Sc2ccc3cccnc3c2)CC1.
What is the InChIKey of 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one?
The InChIKey is BDQSJLDETJPFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c25-23-22(27-14-17-3-2-12-32-16-17)15-28-30(24(23)31)19-7-10-29(11-8-19)33-20-6-5-18-4-1-9-26-21(18)13-20/h1,4-6,9,13,15,17,19,27H,2-3,7-8,10-12,14,16H2.
What are the key properties of 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one?
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one has a molecular weight of 486.04 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one is sourced from PubChem (CID 168964101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).