4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide

C24H32ClN5O4 — CID 168963632

IUPAC4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(Oc2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1
InChIInChI=1S/C24H32ClN5O4/c1-28(2)24(32)29-11-9-20(10-12-29)34-19-7-5-18(6-8-19)30-23(31)22(25)21(15-27-30)26-14-17-4-3-13-33-16-17/h5-8,15,17,20,26H,3-4,9-14,16H2,1-2H3/t17-/m1/s1
InChIKeyQMFZLIJETGGADP-QGZVFWFLSA-N
MW490.00 g/mol
LogP3.25
Rot. Bonds6

About 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide

4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 168963632) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID168963632
Molecular FormulaC24H32ClN5O4
Molecular Weight490.00 g/mol
Exact Mass489.21
IUPAC Name4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(Oc2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1
InChIInChI=1S/C24H32ClN5O4/c1-28(2)24(32)29-11-9-20(10-12-29)34-19-7-5-18(6-8-19)30-23(31)22(25)21(15-27-30)26-14-17-4-3-13-33-16-17/h5-8,15,17,20,26H,3-4,9-14,16H2,1-2H3/t17-/m1/s1
InChIKeyQMFZLIJETGGADP-QGZVFWFLSA-N
XLogP3.25
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963296
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963577
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide (CID 168963632) is 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(Oc2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1.
What is the InChIKey of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is QMFZLIJETGGADP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c1-28(2)24(32)29-11-9-20(10-12-29)34-19-7-5-18(6-8-19)30-23(31)22(25)21(15-27-30)26-14-17-4-3-13-33-16-17/h5-8,15,17,20,26H,3-4,9-14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide?
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 168963632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).