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

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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).