4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one

C21H27ClN4O2 — CID 168963423

IUPAC4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1C1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27ClN4O2/c22-20-19(23-13-16-5-4-12-28-15-16)14-24-26(21(20)27)18-8-10-25(11-9-18)17-6-2-1-3-7-17/h1-3,6-7,14,16,18,23H,4-5,8-13,15H2/t16-/m0/s1
InChIKeyVIZXKDFRAIGJBH-INIZCTEOSA-N
MW402.93 g/mol
LogP3.58
Rot. Bonds5

About 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one

4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one (PubChem CID 168963423) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
PubChem CID168963423
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1C1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27ClN4O2/c22-20-19(23-13-16-5-4-12-28-15-16)14-24-26(21(20)27)18-8-10-25(11-9-18)17-6-2-1-3-7-17/h1-3,6-7,14,16,18,23H,4-5,8-13,15H2/t16-/m0/s1
InChIKeyVIZXKDFRAIGJBH-INIZCTEOSA-N
XLogP3.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
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-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964102
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
CID 168964040
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260
4-chloro-2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963516
1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide
CID 168963638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one (CID 168963423) is 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one is O=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1C1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one?
The InChIKey is VIZXKDFRAIGJBH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c22-20-19(23-13-16-5-4-12-28-15-16)14-24-26(21(20)27)18-8-10-25(11-9-18)17-6-2-1-3-7-17/h1-3,6-7,14,16,18,23H,4-5,8-13,15H2/t16-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one?
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one has a molecular weight of 402.93 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one is sourced from PubChem (CID 168963423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).