4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide

C20H33ClN6O3 — CID 168964260

IUPAC4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
SMILESCN(C)CCNC(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C20H33ClN6O3/c1-25(2)10-7-22-20(29)26-8-5-16(6-9-26)27-19(28)18(21)17(13-24-27)23-12-15-4-3-11-30-14-15/h13,15-16,23H,3-12,14H2,1-2H3,(H,22,29)/t15-/m1/s1
InChIKeyLFQLLHHNYBFRKW-OAHLLOKOSA-N
MW440.98 g/mol
LogP1.64
Rot. Bonds7

About 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide

4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide (PubChem CID 168964260) has the molecular formula C20H33ClN6O3 and a molecular weight of 440.98 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
PubChem CID168964260
Molecular FormulaC20H33ClN6O3
Molecular Weight440.98 g/mol
Exact Mass440.23
IUPAC Name4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
SMILESCN(C)CCNC(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C20H33ClN6O3/c1-25(2)10-7-22-20(29)26-8-5-16(6-9-26)27-19(28)18(21)17(13-24-27)23-12-15-4-3-11-30-14-15/h13,15-16,23H,3-12,14H2,1-2H3,(H,22,29)/t15-/m1/s1
InChIKeyLFQLLHHNYBFRKW-OAHLLOKOSA-N
XLogP1.64
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 114434456
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-chloro-2-[1-[4-(dimethylamino)-3-methylphenyl]sulfonylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963684
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[6-(dimethylamino)-3-pyridinyl]-N-methylpiperidine-1-sulfonamide
CID 168963776
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925
4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide (CID 168964260) is 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide is CN(C)CCNC(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
The InChIKey is LFQLLHHNYBFRKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H33ClN6O3/c1-25(2)10-7-22-20(29)26-8-5-16(6-9-26)27-19(28)18(21)17(13-24-27)23-12-15-4-3-11-30-14-15/h13,15-16,23H,3-12,14H2,1-2H3,(H,22,29)/t15-/m1/s1.
What are the key properties of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide?
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide has a molecular weight of 440.98 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 168964260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).