4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride

C21H29Cl3N4O3 — CID 175905576

IUPAC4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
SMILESCl.Cl.O=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C21H27ClN4O3.2ClH/c22-20-19(24-12-15-2-1-11-28-14-15)13-25-26(21(20)27)16-3-5-17(6-4-16)29-18-7-9-23-10-8-18;;/h3-6,13,15,18,23-24H,1-2,7-12,14H2;2*1H/t15-;;/m0../s1
InChIKeyFTAPBODEPDFUIA-CKUXDGONSA-N
MW491.85 g/mol
LogP3.70
Rot. Bonds6

About 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride

4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride (PubChem CID 175905576) has the molecular formula C21H29Cl3N4O3 and a molecular weight of 491.85 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
PubChem CID175905576
Molecular FormulaC21H29Cl3N4O3
Molecular Weight491.85 g/mol
Exact Mass490.13
IUPAC Name4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
SMILESCl.Cl.O=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C21H27ClN4O3.2ClH/c22-20-19(24-12-15-2-1-11-28-14-15)13-25-26(21(20)27)16-3-5-17(6-4-16)29-18-7-9-23-10-8-18;;/h3-6,13,15,18,23-24H,1-2,7-12,14H2;2*1H/t15-;;/m0../s1
InChIKeyFTAPBODEPDFUIA-CKUXDGONSA-N
XLogP3.70
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963296
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride?
The IUPAC name of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride (CID 175905576) is 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride.
What is the SMILES notation for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride?
The canonical SMILES for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride is Cl.Cl.O=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(OC2CCNCC2)cc1.
What is the InChIKey of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride?
The InChIKey is FTAPBODEPDFUIA-CKUXDGONSA-N. The full InChI is InChI=1S/C21H27ClN4O3.2ClH/c22-20-19(24-12-15-2-1-11-28-14-15)13-25-26(21(20)27)16-3-5-17(6-4-16)29-18-7-9-23-10-8-18;;/h3-6,13,15,18,23-24H,1-2,7-12,14H2;2*1H/t15-;;/m0../s1.
What are the key properties of 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride?
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride has a molecular weight of 491.85 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride is sourced from PubChem (CID 175905576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).