4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C23H30ClN5O3 — CID 168963577

IUPAC4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCN1CCC(N(C)c2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1=O
InChIInChI=1S/C23H30ClN5O3/c1-27-10-9-19(12-21(27)30)28(2)17-5-7-18(8-6-17)29-23(31)22(24)20(14-26-29)25-13-16-4-3-11-32-15-16/h5-8,14,16,19,25H,3-4,9-13,15H2,1-2H3/t16-,19?/m1/s1
InChIKeyICIPXRVNQJRXMZ-VTBWFHPJSA-N
MW459.98 g/mol
LogP2.78
Rot. Bonds6

About 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963577) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963577
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCN1CCC(N(C)c2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1=O
InChIInChI=1S/C23H30ClN5O3/c1-27-10-9-19(12-21(27)30)28(2)17-5-7-18(8-6-17)29-23(31)22(24)20(14-26-29)25-13-16-4-3-11-32-15-16/h5-8,14,16,19,25H,3-4,9-13,15H2,1-2H3/t16-,19?/m1/s1
InChIKeyICIPXRVNQJRXMZ-VTBWFHPJSA-N
XLogP2.78
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964123
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
CID 168963060
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
2-[4-[N-(2-aminoethyl)-4-fluoroanilino]phenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963531
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-2-[4-[ethyl-(6-fluoropyridazin-3-yl)amino]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963721
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963577) is 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is CN1CCC(N(C)c2ccc(-n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)cc2)CC1=O.
What is the InChIKey of 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is ICIPXRVNQJRXMZ-VTBWFHPJSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-27-10-9-19(12-21(27)30)28(2)17-5-7-18(8-6-17)29-23(31)22(24)20(14-26-29)25-13-16-4-3-11-32-15-16/h5-8,14,16,19,25H,3-4,9-13,15H2,1-2H3/t16-,19?/m1/s1.
What are the key properties of 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 459.98 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).