ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate

C24H35N5O5 — CID 178140396

IUPACethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(OC)cc3COC)cc2CN)C1
InChIInChI=1S/C24H35N5O5/c1-4-34-22(31)7-9-29-8-5-6-18(14-29)26-24-16(13-25)11-20(27-28-24)23-17(15-32-2)10-19(33-3)12-21(23)30/h10-12,18,30H,4-9,13-15,25H2,1-3H3,(H,26,28)/t18-/m1/s1
InChIKeyZLUXJRJBSRMPAC-GOSISDBHSA-N
MW473.57 g/mol
LogP2.29
Rot. Bonds11

About ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate

ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate (PubChem CID 178140396) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
PubChem CID178140396
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Nameethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(OC)cc3COC)cc2CN)C1
InChIInChI=1S/C24H35N5O5/c1-4-34-22(31)7-9-29-8-5-6-18(14-29)26-24-16(13-25)11-20(27-28-24)23-17(15-32-2)10-19(33-3)12-21(23)30/h10-12,18,30H,4-9,13-15,25H2,1-3H3,(H,26,28)/t18-/m1/s1
InChIKeyZLUXJRJBSRMPAC-GOSISDBHSA-N
XLogP2.29
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140410
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140581
4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
CID 178140809
ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
CID 90176828
2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate
CID 178140282
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
2-[3-[[6-(3-hydroxy-5-methyl-2-pyridinyl)-4,5-dimethylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 170259568
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
CID 155284607
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
CID 171787610

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate (CID 178140396) is ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(OC)cc3COC)cc2CN)C1.
What is the InChIKey of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The InChIKey is ZLUXJRJBSRMPAC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-4-34-22(31)7-9-29-8-5-6-18(14-29)26-24-16(13-25)11-20(27-28-24)23-17(15-32-2)10-19(33-3)12-21(23)30/h10-12,18,30H,4-9,13-15,25H2,1-3H3,(H,26,28)/t18-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate?
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate has a molecular weight of 473.57 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 178140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).